Mrv1572009081521522D
62 63 0 0 1 0 999 V2000
2.1363 14.3361 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8738 13.9662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5628 14.4200 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.3003 14.0502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9893 14.5039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3487 13.2266 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6597 12.7728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9223 13.1427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0862 12.8568 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5.8189 13.2360 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4060 12.6564 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7.2200 12.7907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7432 12.1529 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5572 12.2871 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
8.6915 11.4731 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.4230 13.1011 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.3712 12.4214 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.8945 11.7836 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
9.2567 11.2603 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.5323 12.3069 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.4178 11.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.2318 11.2801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7551 10.6423 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
11.4644 9.8702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6504 9.7359 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.3597 8.9638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8830 8.3260 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.5457 8.8296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2550 8.0575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7782 7.4197 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.4410 7.9232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1502 7.1511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3362 7.0168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0455 6.2448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2315 6.1105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9408 5.3384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1268 5.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5691 10.7765 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.0924 10.1387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8017 9.3667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.9064 10.2730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.4297 9.6352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.2437 9.7695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.7670 9.1317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.5809 9.2660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.1042 8.6281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.9182 8.7624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.4415 8.1246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.2555 8.2589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.7788 7.6211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.5928 7.7554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.1161 7.1175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.9301 7.2518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.4534 6.6140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.2674 6.7483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.7907 6.1105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.6047 6.2448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.4999 5.3384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0361 11.9189 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6.4154 11.1863 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2205 12.0428 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.6409 11.4557 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
29 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
23 38 1 6 0 0 0
38 39 1 0 0 0 0
39 40 2 0 0 0 0
39 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
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
54 55 1 0 0 0 0
55 56 1 0 0 0 0
56 57 1 0 0 0 0
56 58 1 0 0 0 0
11 59 1 0 0 0 0
59 60 1 1 0 0 0
59 61 1 0 0 0 0
9 61 1 0 0 0 0
61 62 1 1 0 0 0
M END
> <DATABASE_ID>
M2MDB006755
> <DATABASE_NAME>
M2MDB
> <SMILES>
CCCCCCCC(O)CC(=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/C41H75N3O16P2/c1-4-5-6-16-20-23-32(45)27-37(47)55-28-33(58-36(46)24-21-18-15-13-11-9-7-8-10-12-14-17-19-22-31(2)3)29-56-61(51,52)60-62(53,54)57-30-34-38(48)39(49)40(59-34)44-26-25-35(42)43-41(44)50/h25-26,31-34,38-40,45,48-49H,4-24,27-30H2,1-3H3,(H,51,52)(H,53,54)(H2,42,43,50)/t32?,33-,34-,38-,39-,40-/m1/s1
> <INCHI_KEY>
HBWHAFZNLKQYMY-HSKYYDRWSA-N
> <FORMULA>
C41H75N3O16P2
> <MOLECULAR_WEIGHT>
928.004
> <EXACT_MASS>
927.462257343
> <JCHEM_ACCEPTOR_COUNT>
13
> <JCHEM_ATOM_COUNT>
137
> <JCHEM_AVERAGE_POLARIZABILITY>
98.53000810744504
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
6
> <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}({hydroxy[(2R)-3-[(3-hydroxydecanoyl)oxy]-2-[(17-methyloctadecanoyl)oxy]propoxy]phosphoryl}oxy)phosphinic acid
> <ALOGPS_LOGP>
4.34
> <JCHEM_LOGP>
6.8346831480000025
> <ALOGPS_LOGS>
-4.53
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2
> <JCHEM_PKA>
1.8631673657139758
> <JCHEM_PKA_STRONGEST_ACIDIC>
-0.03198994044173631
> <JCHEM_PKA_STRONGEST_BASIC>
3.2716255536035943
> <JCHEM_POLAR_SURFACE_AREA>
283.5
> <JCHEM_REFRACTIVITY>
227.87060000000005
> <JCHEM_ROTATABLE_BOND_COUNT>
38
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.73e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy([hydroxy((2R)-3-[(3-hydroxydecanoyl)oxy]-2-[(17-methyloctadecanoyl)oxy]propoxy)phosphoryl]oxy)phosphinic acid
> <JCHEM_VEBER_RULE>
0
> <MET_ID>
ECMDB24638
> <GENERIC_NAME>
CDP-DG(10:0(3-OH)/19:iso)
$$$$