m973
  Mrv1572012151519402D          

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M  END
> <DATABASE_ID>
M2MDB003728

> <DATABASE_NAME>
M2MDB

> <SMILES>
[H][C@@](COC(=O)CCCCCCCCCCC)(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/C43H77N3O15P2/c1-3-5-7-9-11-13-14-15-16-17-18-19-21-23-25-27-29-39(48)59-35(32-56-38(47)28-26-24-22-20-12-10-8-6-4-2)33-57-62(52,53)61-63(54,55)58-34-36-40(49)41(50)42(60-36)46-31-30-37(44)45-43(46)51/h16-17,30-31,35-36,40-42,49-50H,3-15,18-29,32-34H2,1-2H3,(H,52,53)(H,54,55)(H2,44,45,51)/b17-16-/t35-,36-,40+,41?,42-/m1/s1

> <INCHI_KEY>
NBJRXNPRBWIPKM-DXDDRBQSSA-N

> <FORMULA>
C43H77N3O15P2

> <MOLECULAR_WEIGHT>
938.043

> <EXACT_MASS>
937.482992787

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
140

> <JCHEM_AVERAGE_POLARIZABILITY>
102.32643149314981

> <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-(dodecanoyloxy)-2-[(9Z)-nonadec-9-enoyloxy]propoxy](hydroxy)phosphoryl}oxy)phosphinic acid

> <ALOGPS_LOGP>
5.81

> <JCHEM_LOGP>
8.750259456999999

> <ALOGPS_LOGS>
-5.06

> <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>
236.72610000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
40

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.25e-03 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$
