Mrv1652306172222062D
81 82 0 0 1 0 999 V2000
8.9868 -12.2378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7012 -11.0003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33.9933 -11.8253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33.2788 -13.0628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5591 -11.0003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30.4209 -13.0628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.4170 -11.0003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.5630 -13.0628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.2749 -11.0003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.7051 -13.0628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1302 -11.8253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31.8498 -12.2378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.9881 -11.8253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.9920 -12.2378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.8460 -11.8253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.1341 -12.2378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4157 -12.2378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32.5643 -11.8253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8447 -12.2378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31.1354 -11.8253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2736 -12.2378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.7064 -11.8253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.7025 -12.2378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.2775 -11.8253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.1315 -12.2378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.8485 -11.8253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.5604 -12.2378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.4196 -11.8253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.0354 -16.0161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.9894 -12.2378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.9907 -11.8253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.2149 -16.1024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.7038 -11.8253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.2762 -12.2378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.1328 -11.8253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.8473 -13.0628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.0387 -16.2522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7012 -11.8253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33.2788 -12.2378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5591 -11.8253 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
30.4209 -12.2378 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
15.4170 -11.8253 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
27.5630 -12.2378 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
18.2749 -11.8253 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
24.7051 -12.2378 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
21.8473 -12.2378 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
22.7532 -16.6647 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
26.5203 -16.6836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.8394 -17.4852 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
23.6464 -17.6568 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
24.0589 -16.9423 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
25.3643 -17.5235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.3408 -16.5973 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
26.1848 -17.4372 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
24.8794 -16.8560 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
22.2263 -18.0373 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23.9819 -18.4104 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
25.0287 -18.2772 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
22.5617 -15.1253 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
23.3867 -14.3003 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.6098 -14.6022 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.9117 -15.7292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.4183 -12.2378 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.5617 -11.8253 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.5617 -13.4753 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.0387 -15.4272 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23.5068 -16.3292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.7367 -14.3003 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.5617 -14.3003 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
21.3242 -15.0147 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
11.8447 -11.4128 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
31.1354 -12.6503 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
14.7025 -11.4128 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
28.2775 -12.6503 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
17.5604 -11.4128 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
25.4196 -12.6503 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
21.1328 -12.6503 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
22.0613 -17.1141 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
23.0529 -18.2821 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
24.4702 -17.6999 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
24.3545 -16.1721 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
17 11 1 0 0 0 0
18 12 1 0 0 0 0
19 11 1 0 0 0 0
20 12 1 0 0 0 0
21 13 1 0 0 0 0
22 14 1 0 0 0 0
23 13 1 0 0 0 0
24 14 1 0 0 0 0
25 15 1 0 0 0 0
26 16 1 0 0 0 0
27 15 1 0 0 0 0
28 16 1 0 0 0 0
32 29 2 0 0 0 0
33 30 1 0 0 0 0
34 31 1 0 0 0 0
38 1 1 0 0 0 0
38 2 1 0 0 0 0
38 17 1 0 0 0 0
39 3 1 0 0 0 0
39 4 1 0 0 0 0
39 18 1 0 0 0 0
40 5 1 1 0 0 0
40 19 1 0 0 0 0
40 21 1 0 0 0 0
41 6 1 1 0 0 0
41 20 1 0 0 0 0
41 22 1 0 0 0 0
42 7 1 1 0 0 0
42 23 1 0 0 0 0
42 25 1 0 0 0 0
43 8 1 1 0 0 0
43 24 1 0 0 0 0
43 26 1 0 0 0 0
44 9 1 1 0 0 0
44 27 1 0 0 0 0
44 30 1 0 0 0 0
45 10 1 1 0 0 0
45 28 1 0 0 0 0
45 31 1 0 0 0 0
46 35 1 0 0 0 0
46 36 1 0 0 0 0
47 37 1 1 0 0 0
48 29 1 0 0 0 0
49 47 1 0 0 0 0
50 49 1 0 0 0 0
51 50 1 0 0 0 0
53 48 2 0 0 0 0
54 48 1 0 0 0 0
54 52 2 0 0 0 0
55 32 1 0 0 0 0
51 55 1 1 0 0 0
55 52 1 0 0 0 0
49 56 1 6 0 0 0
50 57 1 6 0 0 0
58 52 1 0 0 0 0
63 33 1 0 0 0 0
63 35 1 0 0 0 0
64 34 1 0 0 0 0
46 64 1 1 0 0 0
65 36 1 0 0 0 0
66 37 1 0 0 0 0
67 47 1 0 0 0 0
67 51 1 0 0 0 0
69 59 1 0 0 0 0
69 60 2 0 0 0 0
69 65 1 0 0 0 0
69 68 1 0 0 0 0
70 61 1 0 0 0 0
70 62 2 0 0 0 0
70 66 1 0 0 0 0
70 68 1 0 0 0 0
40 71 1 6 0 0 0
41 72 1 6 0 0 0
42 73 1 6 0 0 0
43 74 1 6 0 0 0
44 75 1 6 0 0 0
45 76 1 6 0 0 0
46 77 1 1 0 0 0
47 78 1 6 0 0 0
49 79 1 1 0 0 0
50 80 1 1 0 0 0
51 81 1 6 0 0 0
M CHG 2 58 -1 59 -1
M END
> <DATABASE_ID>
MMDBc0055791
> <DATABASE_NAME>
MIME
> <SMILES>
[H][C@@](C)(CCCC(C)C)CCC[C@@]([H])(C)CCC[C@@]([H])(C)CCOC[C@@]([H])(COP([O-])(=O)OP(O)(=O)OC[C@@]1([H])O[C@@]([H])(N2C=CC(=N)N=C2[O-])[C@]([H])(O)[C@]1([H])O)OCC[C@]([H])(C)CCC[C@]([H])(C)CCC[C@]([H])(C)CCCC(C)C
> <INCHI_IDENTIFIER>
InChI=1S/C52H101N3O13P2/c1-38(2)17-11-19-40(5)21-13-23-42(7)25-15-27-44(9)30-33-63-35-46(64-34-31-45(10)28-16-26-43(8)24-14-22-41(6)20-12-18-39(3)4)36-65-69(59,60)68-70(61,62)66-37-47-49(56)50(57)51(67-47)55-32-29-48(53)54-52(55)58/h29,32,38-47,49-51,56-57H,11-28,30-31,33-37H2,1-10H3,(H,59,60)(H,61,62)(H2,53,54,58)/p-2/t40-,41-,42-,43-,44-,45-,46+,47-,49-,50-,51-/m1/s1
> <INCHI_KEY>
JXITWCJAPKTFER-DDEUYAGPSA-L
> <FORMULA>
C52H99N3O13P2
> <MOLECULAR_WEIGHT>
1036.321
> <EXACT_MASS>
1035.666411416
> <JCHEM_ACCEPTOR_COUNT>
13
> <JCHEM_ATOM_COUNT>
169
> <JCHEM_AVERAGE_POLARIZABILITY>
118.99557167801018
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
4
> <JCHEM_FORMAL_CHARGE>
-2
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
1-[(2R,3R,4S,5R)-5-{[({[(2S)-2,3-bis({[(3R,7R,11R)-3,7,11,15-tetramethylhexadecyl]oxy})propyl phosphono]oxy}(hydroxy)phosphoryl)oxy]methyl}-3,4-dihydroxyoxolan-2-yl]-4-imino-1,4-dihydropyrimidin-2-olate
> <JCHEM_LOGP>
12.691166344239088
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2
> <JCHEM_PKA>
3.345579972104942
> <JCHEM_PKA_STRONGEST_ACIDIC>
2.5531036563207588
> <JCHEM_PKA_STRONGEST_BASIC>
1.7770250955927085
> <JCHEM_POLAR_SURFACE_AREA>
235.77999999999994
> <JCHEM_REFRACTIVITY>
297.93119999999993
> <JCHEM_ROTATABLE_BOND_COUNT>
42
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
1-[(2R,3R,4S,5R)-5-[({[(2S)-2,3-bis({[(3R,7R,11R)-3,7,11,15-tetramethylhexadecyl]oxy})propyl phosphono]oxy(hydroxy)phosphoryl}oxy)methyl]-3,4-dihydroxyoxolan-2-yl]-4-iminopyrimidin-2-olate
> <JCHEM_VEBER_RULE>
0
$$$$