Caffeine, 8-((3-hydroxypropyl)amino)-

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Basic information

CAS: 95073-80-6
Standard SMILES: Cn1c(=O)c2c(nc(NCCCO)n2C)n(C)c1=O
InChIKey: WYIRAEXIRSTMPM-UHFFFAOYSA-N
Molecular formula: C11H17N5O3
Average molar mass: 267.28 g/mol
Monoisotopic mass: 267.13313942

Names & identifiers

Preferred name: Caffeine, 8-((3-hydroxypropyl)amino)-
IUPAC: 8-(3-hydroxypropylamino)-1,3,7-trimethylpurine-2,6-dione

Names & synonyms

G 90a8-((3-Hydroxypropyl)amino)caffeine95073-80-6CAFFEINE, 8-((3-HYDROXYPROPYL)AMINO)-BRN 02946178-(gamma-Oxypropyl)-aminocoffein [German]8-(gamma-Oxypropyl)-aminocoffeinN-gamma-(Caffeino-(8))-aminopropanol-(2)DTXSID102417454-26-00-03982 (Beilstein Handbook Reference)RefChem:331566DTXCID40164236

Show more names

8-(3-hydroxypropylamino)-1,3,7-trimethylpurine-2,6-dioneNSC293949NSC-293949EU-00055968-[(3-hydroxypropyl)amino]-1,3,7-trimethyl-3,7-dihydro-1H-purine-2,6-dioneG 90a, 8-((3-Hydroxypropyl)amino)caffeine, 8-(gamma-Oxypropyl)-aminocoffein, CID56858, BRN 0294617, NSC293949, 8-(gamma-Oxypropyl)-aminocoffein [German], N-gamma-(Caffeino-(8))-aminopropanol-(2), LS-48589, CAFFEINE, 8-((3-HYDROXYPROPYL)AMINO)-, EU-0005596, 4-26-00-03982 (Beilstein Handbook Reference), 95073-80-6

Database identifiers

CAS: 95073-80-6
PubChem CID: 56858
DTXSID: DTXSID10241745
Nikkaji: J77.628I

Properties

Computed structural properties

XLogP: 0.1
Topological polar surface area: 90.7 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 5
Rotatable bonds: 4
Heavy atoms: 19
Formal charge: 0
Complexity: 377

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Compound notes

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