8-Methylaminocaffeine

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Basic information

CAS: 5422-30-0
Standard SMILES: CNc1nc2c(c(=O)n(C)c(=O)n2C)n1C
InChIKey: FCCZIRITMFVXOZ-UHFFFAOYSA-N
Molecular formula: C9H13N5O2
Average molar mass: 223.23 g/mol
Monoisotopic mass: 223.10692467

Names & identifiers

Preferred name: 8-Methylaminocaffeine
IUPAC: 1,3,7-trimethyl-8-(methylamino)purine-2,6-dione
English name: 1,3,7-trimethyl-8-methylamino-purine-2,6-dione
Molecular formula: C9H13N5O2
Molecular weight: 223.23

Names & synonyms

8-Methylaminocaffeine5422-30-0UNII-8980LXK786NSC 8810NSC-88108980LXK786METHYLAMINOCAFFEINE, 8-DTXSID902025711H-Purine-2,6-dione, 3,7-dihydro-1,3,7-trimethyl-8-(methylamino)-RefChem:107264DTXCID20125062NSC8810

Show more names

1,3,7-trimethyl-8-methylamino-purine-2,6-dione3,7-Dihydro-1,3,7-trimethyl-8-(methylamino)-1H-purine-2,6-dione

SCHEMBL6892164Q272700181H-Purine-2, 3,7-dihydro-1,3,7-trimethyl-8-(methylamino)-1,3,7-Trimethyl-8-(methylamino)-3,7-dihydro-1H-purine-2,6-dione

Database identifiers

CAS: 5422-30-0
PubChem CID: 64118
DTXSID: DTXSID90202571
UNII: 8980LXK786
Nikkaji: J919I

Properties

Computed structural properties

XLogP: 0.2
Topological polar surface area: 70.5 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 4
Rotatable bonds: 1
Heavy atoms: 16
Formal charge: 0
Complexity: 334

Physicochemical properties

FDA UNII: 8980 LXK786 · 8980LXK786
Comptox DTXSID: 90202571 · DTXSID90202571

Related reactions

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Compound notes

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