ADENOSINE THIAMINE TRIPHOSPHATE CHLORIDE

Details

Stereochemistry	ABSOLUTE
Molecular Formula	C22H31N9O13P3S.Cl
Molecular Weight	789.973
Optical Activity	UNSPECIFIED
Defined Stereocenters	4 / 4
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure of ADENOSINE THIAMINE TRIPHOSPHATE CHLORIDE

Structure Search

SMILES

[Cl-].CC1=C(CCOP(O)(=O)OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N3C=NC4=C3N=CN=C4N)SC=[N+]1CC5=C(N)N=C(C)N=C5

InChI

InChIKey=KGIJTFBAMIASMT-IDNYBEDLSA-N

InChI=1S/C22H30N9O13P3S.ClH/c1-11-15(48-10-30(11)6-13-5-25-12(2)29-19(13)23)3-4-40-45(34,35)43-47(38,39)44-46(36,37)41-7-14-17(32)18(33)22(42-14)31-9-28-16-20(24)26-8-27-21(16)31;/h5,8-10,14,17-18,22,32-33H,3-4,6-7H2,1-2H3,(H6-,23,24,25,26,27,29,34,35,36,37,38,39);1H/t14-,17-,18-,22-;/m1./s1

HIDE SMILES / InChI

Molecular Formula	Cl
Molecular Weight	35.453
Charge	-1
Count

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

Molecular Formula	C22H31N9O13P3S
Molecular Weight	754.52
Charge	1
Count

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

Approval Year

Substance Class	Chemical Created by `admin` on `Wed Apr 02 08:50:54 GMT 2025` Edited by `admin` on `Wed Apr 02 08:50:54 GMT 2025`
Record UNII	9FE2NX8HJW
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

THIAMINE, MONOESTER WITH ADENOSINE 5'-(TETRAHYDROGEN TRIPHOSPHATE)

Preferred Name

English

ADENOSINE THIAMINE TRIPHOSPHATE CHLORIDE

Common Name

English

ADENOSINE 5'-(TETRAHYDROGEN TRIPHOSPHATE), P''-(2-(3-((4-AMINO-2-METHYL-5-PYRIMIDINYL)METHYL)-4-METHYLTHIAZOLIUM-5-YL)ETHYL) ESTER, CHLORIDE (1:1)

Systematic Name

English

Code System Code Type Description

PUBCHEM

156028088