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CHEMISTRY
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Chemistry

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Also known as: Schembl18061556

Molecular Formula

C₂₄H₃₃FN₇O₇P

Molecular Weight

581.5 g/mol

InChI Key

OISLSHLAXHALQZ-ZXWZJMKMSA-N

1 2D Structure

Bemnifosbuvir

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

propan-2-yl (2S)-2-[[[(3R,4R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

2.1.2 InChI

InChI=1S/C24H33FN7O7P/c1-13(2)37-21(34)14(3)31-40(35,39-15-9-7-6-8-10-15)36-11-16-18(33)24(4,25)22(38-16)32-12-28-17-19(27-5)29-23(26)30-20(17)32/h6-10,12-14,16,18,22,33H,11H2,1-5H3,(H,31,35)(H3,26,27,29,30)/t14-,16?,18+,22+,24+,40-/m0/s1

2.1.3 InChI Key

OISLSHLAXHALQZ-ZXWZJMKMSA-N

2.1.4 Canonical SMILES

CC(C)OC(=O)C(C)NP(=O)(OCC1C(C(C(O1)N2C=NC3=C(N=C(N=C32)N)NC)(C)F)O)OC4=CC=CC=C4

2.1.5 Isomeric SMILES

C[C@@H](C(=O)OC(C)C)N[P@](=O)(OCC1[C@H]([C@@]([C@@H](O1)N2C=NC3=C(N=C(N=C32)N)NC)(C)F)O)OC4=CC=CC=C4

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. Schembl18061556

2.3 Create Date

2016-12-08

3 Chemical and Physical Properties

Molecular Formula	C₂₄H₃₃FN₇O₇P
Molecular Weight	581.5 g/mol
XLogP3	1.7
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	14
Rotatable Bond Count	12
Exact Mass	581.21631158 g/mol
Monoisotopic Mass	581.21631158 g/mol
Topological Polar Surface Area	185 Å²
Heavy Atom Count	40
Formal Charge	0
Complexity	919
Isotope Atom Count	0
Defined Atom Stereocenter Count	5
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1