m996
  Mrv1572012151519432D          

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M  END
> <DATABASE_ID>
M2MDB003751

> <DATABASE_NAME>
M2MDB

> <SMILES>
[H][C@@](COC(=O)CCCCCCCCCCCCCCC)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H](C(O)[C@H]1O)N1C=CC(N)=NC1=O)OC(=O)CCCCCCC\C=C/CCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C47H85N3O15P2/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-31-33-43(52)63-39(36-60-42(51)32-30-28-26-24-22-20-16-14-12-10-8-6-4-2)37-61-66(56,57)65-67(58,59)62-38-40-44(53)45(54)46(64-40)50-35-34-41(48)49-47(50)55/h18-19,34-35,39-40,44-46,53-54H,3-17,20-33,36-38H2,1-2H3,(H,56,57)(H,58,59)(H2,48,49,55)/b19-18-/t39-,40-,44+,45?,46-/m1/s1

> <INCHI_KEY>
VWMQCLWGYSDYBL-CPRFLNEQSA-N

> <FORMULA>
C47H85N3O15P2

> <MOLECULAR_WEIGHT>
994.151

> <EXACT_MASS>
993.545593045

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
152

> <JCHEM_AVERAGE_POLARIZABILITY>
109.84946412240384

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2R,3R,5R)-5-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}({[(2R)-3-(hexadecanoyloxy)-2-[(9Z)-nonadec-9-enoyloxy]propoxy](hydroxy)phosphoryl}oxy)phosphinic acid

> <ALOGPS_LOGP>
6.71

> <JCHEM_LOGP>
10.528534117000003

> <ALOGPS_LOGS>
-5.44

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.2716255536258676

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8631673662376511

> <JCHEM_PKA_STRONGEST_BASIC>
-0.03198989821723941

> <JCHEM_POLAR_SURFACE_AREA>
263.27

> <JCHEM_REFRACTIVITY>
255.13010000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
44

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.58e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy([(2R)-3-(hexadecanoyloxy)-2-[(9Z)-nonadec-9-enoyloxy]propoxy(hydroxy)phosphoryl]oxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

$$$$
