Mrv1572009081522052D
63 64 0 0 1 0 999 V2000
4.0219 15.4806 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4145 16.0389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6273 15.7920 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0199 16.3503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2327 16.1034 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1997 17.1554 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9869 17.4023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5943 16.8441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5923 17.7137 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7836 17.5505 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3785 18.2691 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4411 18.3638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9328 17.7013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7524 17.7960 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
-1.6577 18.6155 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8470 16.9764 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5719 17.8906 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0637 17.2282 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
-3.7261 17.7199 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4012 16.7364 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5554 16.5657 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3750 16.6604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8667 15.9979 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.6862 16.0926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1780 15.4301 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9975 15.5247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3254 16.2818 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.4893 14.8623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3088 14.9569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8006 14.2945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.6201 14.3891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.1118 13.7267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.9314 13.8213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.4231 13.1589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.2427 13.2535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.7344 12.5911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.5540 12.6857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.0457 12.0233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.8653 12.1179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.3570 11.4555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-16.1765 11.5501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-16.6683 10.8877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-17.4878 10.9823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-17.9796 10.3199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-17.8156 11.7394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5389 15.2408 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7193 15.1462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2276 15.8087 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3915 14.3891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5719 14.2945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2441 13.5374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4246 13.4428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0967 12.6857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2772 12.5911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0506 11.8340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8702 11.7394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1980 10.9823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0176 10.8877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3454 10.1306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9367 18.8765 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7735 19.6852 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6869 18.5333 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4056 18.9384 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 2 0 0 0 0
3 4 1 0 0 0 0
4 5 2 0 0 0 0
4 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 2 0 0 0 0
2 8 1 0 0 0 0
9 6 1 6 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 6 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
14 16 2 0 0 0 0
14 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
18 20 2 0 0 0 0
18 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
26 27 2 0 0 0 0
26 28 1 0 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
30 31 1 0 0 0 0
31 32 1 0 0 0 0
32 33 1 0 0 0 0
33 34 1 0 0 0 0
34 35 1 0 0 0 0
35 36 1 0 0 0 0
36 37 1 0 0 0 0
37 38 1 0 0 0 0
38 39 1 0 0 0 0
39 40 1 0 0 0 0
40 41 1 0 0 0 0
41 42 1 0 0 0 0
42 43 1 0 0 0 0
43 44 1 0 0 0 0
43 45 1 0 0 0 0
23 46 1 6 0 0 0
46 47 1 0 0 0 0
47 48 2 0 0 0 0
47 49 1 0 0 0 0
49 50 1 0 0 0 0
50 51 1 0 0 0 0
51 52 1 0 0 0 0
52 53 1 0 0 0 0
53 54 1 0 0 0 0
54 55 1 0 0 0 0
55 56 1 0 0 0 0
56 57 1 0 0 0 0
57 58 1 0 0 0 0
58 59 1 0 0 0 0
11 60 1 0 0 0 0
60 61 1 1 0 0 0
60 62 1 0 0 0 0
9 62 1 0 0 0 0
62 63 1 1 0 0 0
M END
> <DATABASE_ID>
MMDBc0032650
> <DATABASE_NAME>
MIME
> <SMILES>
CCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCC(C)C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(N)=NC1=O
> <INCHI_IDENTIFIER>
InChI=1S/C43H79N3O15P2/c1-4-5-6-7-8-14-19-22-25-28-39(48)59-35(31-56-38(47)27-24-21-18-16-13-11-9-10-12-15-17-20-23-26-34(2)3)32-57-62(52,53)61-63(54,55)58-33-36-40(49)41(50)42(60-36)46-30-29-37(44)45-43(46)51/h29-30,34-36,40-42,49-50H,4-28,31-33H2,1-3H3,(H,52,53)(H,54,55)(H2,44,45,51)/t35-,36-,40-,41-,42-/m1/s1
> <INCHI_KEY>
MRLXJGPZORYZQV-FLNZYWDJSA-N
> <FORMULA>
C43H79N3O15P2
> <MOLECULAR_WEIGHT>
940.059
> <EXACT_MASS>
939.498642852
> <JCHEM_ACCEPTOR_COUNT>
12
> <JCHEM_ATOM_COUNT>
142
> <JCHEM_AVERAGE_POLARIZABILITY>
101.88298834216803
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
5
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
{[(2R,3S,4R,5R)-5-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}({[(2R)-2-(dodecanoyloxy)-3-[(17-methyloctadecanoyl)oxy]propoxy](hydroxy)phosphoryl}oxy)phosphinic acid
> <ALOGPS_LOGP>
5.57
> <JCHEM_LOGP>
8.954631545
> <ALOGPS_LOGS>
-5.07
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2
> <JCHEM_PKA>
3.27162555362587
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8631673662376511
> <JCHEM_PKA_STRONGEST_BASIC>
-0.031989898217240964
> <JCHEM_POLAR_SURFACE_AREA>
263.27
> <JCHEM_REFRACTIVITY>
235.55710000000008
> <JCHEM_ROTATABLE_BOND_COUNT>
40
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
8.09e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy([(2R)-2-(dodecanoyloxy)-3-[(17-methyloctadecanoyl)oxy]propoxy(hydroxy)phosphoryl]oxy)phosphinic acid
> <JCHEM_VEBER_RULE>
0
$$$$