1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(E)-but-2-enedioic acid;9-[(2R)-2-[[(2R,4S)-4-(3-chlorophenyl)-2-oxo-1,3,25-dioxaphosphinan-2-yl]methoxy]propyl]purin-6-amine

2.1.2 InChI

InChI=1S/C18H21ClN5O4P.C4H4O4/c1-12(8-24-10-23-16-17(20)21-9-22-18(16)24)26-11-29(25)27-6-5-15(28-29)13-3-2-4-14(19)7-13;5-3(6)1-2-4(7)8/h2-4,7,9-10,12,15H,5-6,8,11H2,1H3,(H2,20,21,22);1-2H,(H,5,6)(H,7,8)/b;2-1+/t12-,15+,29-;/m1./s1

2.1.3 InChI Key

VLXCMWQJGQKIAD-MXVFSTPESA-N

2.2 Other Identifiers

2.2.1 UNII

29E2UZ8D7C

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 29e2uz8d7c

2. Unii-29e2uz8d7c

3. 1799797-57-1

4. 9h-purin-6-amine, 9-((2r)-2-(((2r,4s)-4-(3-chlorophenyl)-2-oxido-1,3,2-dioxaphosphorinan-2-yl)methoxy)propyl)-, (2e)-2-butenedioate (1:1)

5. 9h-purin-6-amine, 9-[(2r)-2-[[(2r,4s)-4-(3-chlorophenyl)-2-oxido-1,3,2-dioxaphosphorinan-2-yl]methoxy]propyl]-, (2e)-2-butenedioate (1:1)

2.4 Create Date

2022-07-21

3 Chemical and Physical Properties

Molecular Formula	C₂₂H₂₅ClN₅O₈P
Molecular Weight	553.9 g/mol
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	12
Rotatable Bond Count	8
Exact Mass	Da
Monoisotopic Mass	Da
Topological Polar Surface Area	189
Heavy Atom Count	37
Formal Charge	0
Complexity	724
Isotope Atom Count	0
Defined Atom Stereocenter Count	3
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2

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