CDP-DG(22:1(11Z)/24:1(11Z))
Mrv1652312131917132D
79 80 0 0 0 0 999 V2000
-3.8021 0.3608 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0969 0.7716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3824 0.3590 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6679 0.7716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9699 -0.3555 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7950 -0.3555 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8813 -1.0765 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0909 -1.0682 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6217 0.7835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9068 0.3718 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1918 0.7835 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
0.4769 0.3718 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2442 0.7734 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
-0.9591 0.3596 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1552 1.4945 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6704 1.4801 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6057 1.5005 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7802 1.5005 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1041 -0.4532 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5360 2.0229 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6.1041 0.3706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8194 0.7836 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6.8194 1.6097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1041 2.0227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3888 1.6097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3888 0.7836 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.0032 0.8672 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6714 0.3816 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.4162 -0.4039 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5903 -0.4039 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3351 0.3816 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.5121 0.7695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5121 1.5410 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2263 0.3564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9404 0.7695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6545 0.3564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3686 0.7695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0827 0.3564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7969 0.7695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.5110 0.3564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.2251 0.7695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.9392 0.3564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.6534 0.7695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.4784 0.7695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.1925 0.3564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.9066 0.7695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.6207 0.3564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.3348 0.7695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-16.0490 0.3564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-16.7631 0.7695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-17.4772 0.3564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-18.1913 0.7695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-18.9054 0.3564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-19.6196 0.7695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5095 -0.7412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5095 -1.5126 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2237 -0.3281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9378 -0.7412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6519 -0.3281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3660 -0.7412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0801 -0.3281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7943 -0.7412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5084 -0.3281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.2225 -0.7412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.9366 -0.3281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.6508 -0.7412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.4758 -0.7412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.1899 -0.3281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.9040 -0.7412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.6181 -0.3281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.3322 -0.7412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.0464 -0.3281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.7605 -0.7412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-16.4746 -0.3281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-17.1887 -0.7412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-17.9028 -0.3281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-18.6170 -0.7412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-19.3311 -0.3281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-20.0452 -0.7412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3 2 1 0 0 0 0
4 3 1 0 0 0 0
3 5 1 1 0 0 0
2 1 1 0 0 0 0
3 6 1 6 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
11 17 1 0 0 0 0
11 18 2 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
13 16 2 0 0 0 0
23 24 1 0 0 0 0
24 25 2 0 0 0 0
21 22 1 0 0 0 0
22 23 2 0 0 0 0
25 26 1 0 0 0 0
26 21 1 0 0 0 0
21 19 2 0 0 0 0
23 20 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
27 28 1 0 0 0 0
27 31 1 0 0 0 0
29 7 1 6 0 0 0
28 26 1 1 0 0 0
31 9 1 1 0 0 0
30 8 1 6 0 0 0
14 4 1 0 0 0 0
1 32 1 0 0 0 0
6 55 1 0 0 0 0
32 33 2 0 0 0 0
32 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 2 0 0 0 0
44 45 1 0 0 0 0
45 46 1 0 0 0 0
46 47 1 0 0 0 0
47 48 1 0 0 0 0
48 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
55 56 2 0 0 0 0
55 57 1 0 0 0 0
57 58 1 0 0 0 0
58 59 1 0 0 0 0
59 60 1 0 0 0 0
60 61 1 0 0 0 0
61 62 1 0 0 0 0
62 63 1 0 0 0 0
63 64 1 0 0 0 0
64 65 1 0 0 0 0
65 66 1 0 0 0 0
66 67 2 0 0 0 0
67 68 1 0 0 0 0
68 69 1 0 0 0 0
69 70 1 0 0 0 0
70 71 1 0 0 0 0
71 72 1 0 0 0 0
72 73 1 0 0 0 0
73 74 1 0 0 0 0
74 75 1 0 0 0 0
75 76 1 0 0 0 0
76 77 1 0 0 0 0
77 78 1 0 0 0 0
78 79 1 0 0 0 0
M END
> <DATABASE_ID>
MMDBc0056456
> <DATABASE_NAME>
MIME
> <SMILES>
[H][C@@](COC(=O)CCCCCCCCC\C=C/CCCCCCCCCC)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(N)=NC1=O)OC(=O)CCCCCCCCC\C=C/CCCCCCCCCCCC
> <INCHI_IDENTIFIER>
InChI=1S/C58H105N3O15P2/c1-3-5-7-9-11-13-15-17-19-21-23-24-26-28-30-32-34-36-38-40-42-44-54(63)74-50(47-71-53(62)43-41-39-37-35-33-31-29-27-25-22-20-18-16-14-12-10-8-6-4-2)48-72-77(67,68)76-78(69,70)73-49-51-55(64)56(65)57(75-51)61-46-45-52(59)60-58(61)66/h22,24-26,45-46,50-51,55-57,64-65H,3-21,23,27-44,47-49H2,1-2H3,(H,67,68)(H,69,70)(H2,59,60,66)/b25-22-,26-24-/t50-,51-,55-,56-,57-/m1/s1
> <INCHI_KEY>
KCMADZFTOOVXOF-RQRYFMMXSA-N
> <FORMULA>
C58H105N3O15P2
> <MOLECULAR_WEIGHT>
1146.432
> <EXACT_MASS>
1145.702093689
> <JCHEM_ACCEPTOR_COUNT>
12
> <JCHEM_ATOM_COUNT>
183
> <JCHEM_AVERAGE_POLARIZABILITY>
132.39439404606742
> <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)-3-[(11Z)-docos-11-enoyloxy]-2-[(11Z)-tetracos-11-enoyloxy]propoxy](hydroxy)phosphoryl}oxy)phosphinic acid
> <ALOGPS_LOGP>
8.42
> <JCHEM_LOGP>
15.05686777533333
> <ALOGPS_LOGS>
-6.41
> <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>
-0.03198989821723941
> <JCHEM_POLAR_SURFACE_AREA>
263.27000000000004
> <JCHEM_REFRACTIVITY>
306.8577
> <JCHEM_ROTATABLE_BOND_COUNT>
54
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
4.44e-04 g/l
> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy([(2R)-3-[(11Z)-docos-11-enoyloxy]-2-[(11Z)-tetracos-11-enoyloxy]propoxy(hydroxy)phosphoryl]oxy)phosphinic acid
> <JCHEM_VEBER_RULE>
0
$$$$