Mrv1572009081522052D
61 62 0 0 1 0 999 V2000
4.2204 14.4716 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6408 15.0587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8425 14.8503 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2629 15.4374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4647 15.2290 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4815 16.2329 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.2798 16.4413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8594 15.8542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9019 16.8200 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0863 16.6961 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7164 17.4336 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0976 17.5679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6209 16.9301 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4349 17.0643 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
-1.3006 17.8783 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5691 16.2503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2489 17.1986 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7721 16.5608 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
-3.4099 17.0841 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1343 16.0375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2954 15.9230 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1094 16.0573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6327 15.4195 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.4467 15.5537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9700 14.9159 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7840 15.0502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0747 15.8223 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.3073 14.4124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1213 14.5467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6446 13.9089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.4586 14.0431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.9818 13.4053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.7958 13.5396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.3191 12.9018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.1331 13.0361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.6564 12.3983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.4704 12.5326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.9937 11.8947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.8077 12.0290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.3310 11.3912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-16.1450 11.5255 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
-17.4823 11.0220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-18.0056 10.3842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-17.7730 11.7940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3420 14.6474 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5280 14.5131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0047 15.1509 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2373 13.7410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4233 13.6068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1326 12.8347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3186 12.7004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0279 11.9283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2139 11.7940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0769 11.0220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8909 10.8877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1816 10.1156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3035 18.0132 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1797 18.8289 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0362 17.6340 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7736 18.0038 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
11 58 1 0 0 0 0
58 59 1 1 0 0 0
58 60 1 0 0 0 0
9 60 1 0 0 0 0
60 61 1 1 0 0 0
M END
> <DATABASE_ID>
M2MDB006847
> <DATABASE_NAME>
M2MDB
> <SMILES>
CCCCCCCCCC(=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/C41H75N3O15P2/c1-4-5-6-7-15-20-23-26-37(46)57-33(29-54-36(45)25-22-19-17-14-12-10-8-9-11-13-16-18-21-24-32(2)3)30-55-60(50,51)59-61(52,53)56-31-34-38(47)39(48)40(58-34)44-28-27-35(42)43-41(44)49/h27-28,32-34,38-40,47-48H,4-26,29-31H2,1-3H3,(H,50,51)(H,52,53)(H2,42,43,49)/t33-,34-,38-,39-,40-/m1/s1
> <INCHI_KEY>
XRPHMINPTIFWRD-KWZPHBTHSA-N
> <FORMULA>
C41H75N3O15P2
> <MOLECULAR_WEIGHT>
912.005
> <EXACT_MASS>
911.467342723
> <JCHEM_ACCEPTOR_COUNT>
12
> <JCHEM_ATOM_COUNT>
136
> <JCHEM_AVERAGE_POLARIZABILITY>
97.756282379505
> <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-(decanoyloxy)-3-[(17-methyloctadecanoyl)oxy]propoxy](hydroxy)phosphoryl}oxy)phosphinic acid
> <ALOGPS_LOGP>
5.09
> <JCHEM_LOGP>
8.065494215000001
> <ALOGPS_LOGS>
-4.83
> <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>
226.35510000000008
> <JCHEM_ROTATABLE_BOND_COUNT>
38
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.35e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy([(2R)-2-(decanoyloxy)-3-[(17-methyloctadecanoyl)oxy]propoxy(hydroxy)phosphoryl]oxy)phosphinic acid
> <JCHEM_VEBER_RULE>
0
> <MET_ID>
ECMDB24730
> <GENERIC_NAME>
CDP-DG(19:iso/10:0)
$$$$