ISOCAFFEINE

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National Institutes of Health Divider Arrow

NCATS

Details

Stereochemistry	ACHIRAL
Molecular Formula	C8H10N4O2
Molecular Weight	194.1906
Optical Activity	NONE
Defined Stereocenters	0 / 0
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure of ISOCAFFEINE

Structure Search

SMILES

CN1C=NC2=C1N(C)C(=O)N(C)C2=O

InChI

InChIKey=LPHGQDQBBGAPDZ-UHFFFAOYSA-N

InChI=1S/C8H10N4O2/c1-10-4-9-5-6(10)11(2)8(14)12(3)7(5)13/h4H,1-3H3

HIDE SMILES / InChI

Approval Year

Name

Type

Language

ISOCAFFEINE

Common Name

English

1H-PURINE-2,6-DIONE, 3,9-DIHYDRO-1,3,9-TRIMETHYL-

Systematic Name

English

3,9-DIHYDRO-1,3,9-TRIMETHYL-1H-PURINE-2,6-DIONE

Systematic Name

English

CAFFEINE IMPURITY C [EP IMPURITY]

Common Name

English

CAFFEINE MONOHYDRATE IMPURITY C [EP IMPURITY]

Common Name

English

1,3,9-TRIMETHYLXANTHINE

Systematic Name

English

1,3,9-TRIMETHYL-3,9-DIHYDRO-1H-PURINE-2,6-DIONE

Systematic Name

English

NSC-28332

Code

English

9-METHYLTHEOPHYLLINE

Systematic Name

English

Code System Code Type Description

EPA CompTox

DTXSID70199859

Created by admin on Fri Dec 15 19:44:41 GMT 2023 , Edited by admin on Fri Dec 15 19:44:41 GMT 2023

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PUBCHEM

1326

Created by admin on Fri Dec 15 19:44:41 GMT 2023 , Edited by admin on Fri Dec 15 19:44:41 GMT 2023

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NSC

28332

Created by admin on Fri Dec 15 19:44:41 GMT 2023 , Edited by admin on Fri Dec 15 19:44:41 GMT 2023

PRIMARY

ECHA (EC/EINECS)

208-267-7

Created by admin on Fri Dec 15 19:44:41 GMT 2023 , Edited by admin on Fri Dec 15 19:44:41 GMT 2023

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FDA UNII

N4HG7T2QGW

Created by admin on Fri Dec 15 19:44:41 GMT 2023 , Edited by admin on Fri Dec 15 19:44:41 GMT 2023

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CAS

519-32-4

Created by admin on Fri Dec 15 19:44:41 GMT 2023 , Edited by admin on Fri Dec 15 19:44:41 GMT 2023

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SUBSTANCE RECORD


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