RADALBUVIR MONOHYDRATE

Details

Stereochemistry	ABSOLUTE
Molecular Formula	C30H41NO6S.H2O
Molecular Weight	561.73
Optical Activity	UNSPECIFIED
Defined Stereocenters	4 / 4
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure Search

SMILES

O.CC1=CC[C@@H](CC1)C(=O)N([C@H]2CC[C@](O)(CO[C@H]3CCOC3)CC2)C4=C(SC(=C4)C#CC(C)(C)C)C(O)=O

InChI

InChIKey=STTRTYKCLNEWRX-NTHAVBSLSA-N

InChI=1S/C30H41NO6S.H2O/c1-20-5-7-21(8-6-20)27(32)31(25-17-24(11-13-29(2,3)4)38-26(25)28(33)34)22-9-14-30(35,15-10-22)19-37-23-12-16-36-18-23;/h5,17,21-23,35H,6-10,12,14-16,18-19H2,1-4H3,(H,33,34);1H2/t21-,22-,23-,30+;/m0./s1

HIDE SMILES / InChI

Molecular Formula	C30H41NO6S
Molecular Weight	543.715
Charge	0
Count

Stereochemistry	ABSOLUTE
Additional Stereochemistry	No
Defined Stereocenters	4 / 4
E/Z Centers	0
Optical Activity	UNSPECIFIED

Molecular Formula	H2O
Molecular Weight	18.0153
Charge	0
Count

Stereochemistry	ACHIRAL
Additional Stereochemistry	No
Defined Stereocenters	0 / 0
E/Z Centers	0
Optical Activity	NONE

Approval Year

Substance Class	Chemical Created by `admin` on `Sat Dec 16 07:02:06 UTC 2023` Edited by `admin` on `Sat Dec 16 07:02:06 UTC 2023`
Record UNII	EBU2AUV17S
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

RADALBUVIR MONOHYDRATE

Common Name

English

2-THIOPHENECARBOXYLIC ACID, 5-(3,3-DIMETHYL-1-BUTYN-1-YL)-3-((CIS-4-HYDROXY-4-((((3S)-TETRAHYDRO-3-FURANYL)OXY)METHYL)CYCLOHEXYL)(((1R)-4-METHYL-3-CYCLOHEXEN-1-YL)CARBONYL)AMINO)-, HYDRATE

Systematic Name

English

2-THIOPHENECARBOXYLIC ACID, 5-(3,3-DIMETHYL-1-BUTYN-1-YL)-3-((CIS-4-HYDROXY-4-((((3S)-TETRAHYDRO-3-FURANYL)OXY)METHYL)CYCLOHEXYL)(((1R)-4-METHYL-3-CYCLOHEXEN-1-YL)CARBONYL)AMINO)-, HYDRATE (1:1)

Systematic Name

English

Radalbuvir monohydrate [WHO-DD]

Common Name

English

Code System Code Type Description

CAS

1562209-40-8

Created by admin on Sat Dec 16 07:02:06 UTC 2023 , Edited by admin on Sat Dec 16 07:02:06 UTC 2023

NON-SPECIFIC STOICHIOMETRY

CAS

1562270-62-5

Created by admin on Sat Dec 16 07:02:06 UTC 2023 , Edited by admin on Sat Dec 16 07:02:06 UTC 2023

PRIMARY

PUBCHEM

86276119

Created by admin on Sat Dec 16 07:02:06 UTC 2023 , Edited by admin on Sat Dec 16 07:02:06 UTC 2023

PRIMARY

FDA UNII

EBU2AUV17S

Created by admin on Sat Dec 16 07:02:06 UTC 2023 , Edited by admin on Sat Dec 16 07:02:06 UTC 2023

PRIMARY

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