Mrv1909 07092018292D          

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M  END
> <DATABASE_ID>
DB11796

> <DATABASE_NAME>
drugbank

> <SMILES>
COC1=CN=C(N2C=NC(C)=N2)C2=C1C(=CN2COP(O)(O)=O)C(=O)C(=O)N1CCN(CC1)C(=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C25H26N7O8P/c1-16-27-14-32(28-16)23-21-20(19(39-2)12-26-23)18(13-31(21)15-40-41(36,37)38)22(33)25(35)30-10-8-29(9-11-30)24(34)17-6-4-3-5-7-17/h3-7,12-14H,8-11,15H2,1-2H3,(H2,36,37,38)

> <INCHI_KEY>
SWMDAPWAQQTBOG-UHFFFAOYSA-N

> <FORMULA>
C25H26N7O8P

> <MOLECULAR_WEIGHT>
583.498

> <EXACT_MASS>
583.158047823

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
67

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.8752875324282887

> <JCHEM_AVERAGE_POLARIZABILITY>
55.13247354638969

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
({3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-7-(3-methyl-1H-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-1-yl}methoxy)phosphonic acid

> <ALOGPS_LOGP>
0.64

> <JCHEM_LOGP>
-0.12604459585711464

> <ALOGPS_LOGS>
-3.13

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.454776090866793

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7505469206666673

> <JCHEM_PKA_STRONGEST_BASIC>
0.9714787080221842

> <JCHEM_POLAR_SURFACE_AREA>
182.20999999999995

> <JCHEM_REFRACTIVITY>
145.60099999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.31e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4R)-1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-hydroxy-1,3-diazinan-2-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB11796

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Fostemsavir

> <SYNONYMS>
Fostemsavir

> <PRODUCTS>
Rukobia

> <SALTS>
Fostemsavir tromethamine

$$$$