6-amino-2-(butylamino)-9-(2-methylpropyl)-7H-purin-8-one

C13H22N6O — CID 11587213

IUPAC6-amino-2-(butylamino)-9-(2-methylpropyl)-7H-purin-8-one
SMILESCCCCNc1nc(N)c2[nH]c(=O)n(CC(C)C)c2n1
InChIInChI=1S/C13H22N6O/c1-4-5-6-15-12-17-10(14)9-11(18-12)19(7-8(2)3)13(20)16-9/h8H,4-7H2,1-3H3,(H,16,20)(H3,14,15,17,18)
InChIKeySOYYERJVUQLMDG-UHFFFAOYSA-N
MW278.36 g/mol
LogP1.57
Rot. Bonds6

About 6-amino-2-(butylamino)-9-(2-methylpropyl)-7H-purin-8-one

6-amino-2-(butylamino)-9-(2-methylpropyl)-7H-purin-8-one (PubChem CID 11587213) has the molecular formula C13H22N6O and a molecular weight of 278.36 g/mol. Its IUPAC name is 6-amino-2-(butylamino)-9-(2-methylpropyl)-7H-purin-8-one.

Molecular Properties

Compound Name6-amino-2-(butylamino)-9-(2-methylpropyl)-7H-purin-8-one
PubChem CID11587213
Molecular FormulaC13H22N6O
Molecular Weight278.36 g/mol
Exact Mass278.19
IUPAC Name6-amino-2-(butylamino)-9-(2-methylpropyl)-7H-purin-8-one
SMILESCCCCNc1nc(N)c2[nH]c(=O)n(CC(C)C)c2n1
InChIInChI=1S/C13H22N6O/c1-4-5-6-15-12-17-10(14)9-11(18-12)19(7-8(2)3)13(20)16-9/h8H,4-7H2,1-3H3,(H,16,20)(H3,14,15,17,18)
InChIKeySOYYERJVUQLMDG-UHFFFAOYSA-N
XLogP1.57
TPSA101.62 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.36
LogP ≤ 51.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-amino-2-(butylamino)-9-(2-methylpropyl)-7H-purin-8-one?
The IUPAC name of 6-amino-2-(butylamino)-9-(2-methylpropyl)-7H-purin-8-one (CID 11587213) is 6-amino-2-(butylamino)-9-(2-methylpropyl)-7H-purin-8-one.
What is the SMILES notation for 6-amino-2-(butylamino)-9-(2-methylpropyl)-7H-purin-8-one?
The canonical SMILES for 6-amino-2-(butylamino)-9-(2-methylpropyl)-7H-purin-8-one is CCCCNc1nc(N)c2[nH]c(=O)n(CC(C)C)c2n1.
What is the InChIKey of 6-amino-2-(butylamino)-9-(2-methylpropyl)-7H-purin-8-one?
The InChIKey is SOYYERJVUQLMDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N6O/c1-4-5-6-15-12-17-10(14)9-11(18-12)19(7-8(2)3)13(20)16-9/h8H,4-7H2,1-3H3,(H,16,20)(H3,14,15,17,18).
What are the key properties of 6-amino-2-(butylamino)-9-(2-methylpropyl)-7H-purin-8-one?
6-amino-2-(butylamino)-9-(2-methylpropyl)-7H-purin-8-one has a molecular weight of 278.36 g/mol, XLogP of 1.57, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2-(butylamino)-9-(2-methylpropyl)-7H-purin-8-one is sourced from PubChem (CID 11587213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).