Mrv1572009081522062D
70 71 0 0 1 0 999 V2000
3.2032 -9.3396 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.0237 -9.4258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5086 -8.7584 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.3291 -8.8446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8140 -8.1772 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6646 -9.5983 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.1797 -10.2657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3592 -10.1795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4851 -9.6845 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7.0371 -9.0714 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7908 -9.4070 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
8.5053 -8.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5053 -8.1695 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.2198 -7.7570 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
9.9342 -7.3445 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.8073 -7.0425 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.6323 -8.4715 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.4573 -8.4715 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
10.4573 -9.2965 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.2823 -8.4715 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.4573 -7.6465 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.1717 -7.2340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1717 -6.4090 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
10.4573 -5.9965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7428 -6.4090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.0283 -5.9965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0283 -5.1715 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.3138 -6.4090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5994 -5.9965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8849 -6.4090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1704 -5.9965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4560 -6.4090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7415 -5.9965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0270 -6.4090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3125 -5.9965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5981 -6.4090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8836 -5.9965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1691 -6.4090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4547 -5.9965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2598 -6.4090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9743 -5.9965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6888 -6.4090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4032 -5.9965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1177 -6.4090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4032 -5.1715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8862 -5.9965 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.6007 -6.4090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.6007 -7.2340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.3151 -5.9965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.0296 -6.4090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.7441 -5.9965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.4586 -6.4090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.1730 -5.9965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.8875 -6.4090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.6020 -5.9965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.3164 -6.4090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.0309 -5.9965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.7454 -6.4090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.4598 -5.9965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.1743 -6.4090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.8888 -5.9965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.6033 -6.4090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.3177 -5.9965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.0322 -6.4090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.7467 -5.9965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.0322 -7.2340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7046 -10.2275 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8.3177 -10.7795 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8976 -10.3990 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6.5620 -11.1527 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 1 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
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
64 66 1 0 0 0 0
11 67 1 0 0 0 0
67 68 1 1 0 0 0
67 69 1 0 0 0 0
9 69 1 0 0 0 0
69 70 1 1 0 0 0
M END
> <DATABASE_ID>
M2MDB006854
> <DATABASE_NAME>
M2MDB
> <SMILES>
CC(C)CCCCCCCCCCCCCCCC(=O)OC[C@H](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)CCCCCCCCCCCCCCCC(C)C
> <INCHI_IDENTIFIER>
InChI=1S/C50H93N3O15P2/c1-40(2)31-27-23-19-15-11-7-5-9-13-17-21-25-29-33-45(54)63-37-42(66-46(55)34-30-26-22-18-14-10-6-8-12-16-20-24-28-32-41(3)4)38-64-69(59,60)68-70(61,62)65-39-43-47(56)48(57)49(67-43)53-36-35-44(51)52-50(53)58/h35-36,40-43,47-49,56-57H,5-34,37-39H2,1-4H3,(H,59,60)(H,61,62)(H2,51,52,58)/t42-,43-,47-,48-,49-/m1/s1
> <INCHI_KEY>
KASLDYXBEKILTD-HKGQUUBLSA-N
> <FORMULA>
C50H93N3O15P2
> <MOLECULAR_WEIGHT>
1038.248
> <EXACT_MASS>
1037.608193303
> <JCHEM_ACCEPTOR_COUNT>
12
> <JCHEM_ATOM_COUNT>
163
> <JCHEM_AVERAGE_POLARIZABILITY>
116.25406894543745
> <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)-2,3-bis[(17-methyloctadecanoyl)oxy]propoxy](hydroxy)phosphoryl}oxy)phosphinic acid
> <ALOGPS_LOGP>
6.95
> <JCHEM_LOGP>
11.909062631333335
> <ALOGPS_LOGS>
-5.78
> <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>
267.71170000000006
> <JCHEM_ROTATABLE_BOND_COUNT>
46
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.72e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy([(2R)-2,3-bis[(17-methyloctadecanoyl)oxy]propoxy(hydroxy)phosphoryl]oxy)phosphinic acid
> <JCHEM_VEBER_RULE>
0
> <MET_ID>
ECMDB24737
> <GENERIC_NAME>
CDP-DG(19:iso/19:iso)
$$$$