6-amino-2-(butylamino)-9-[3-(2,2-dimethyloxan-4-yl)propyl]-7H-purin-8-one

C19H32N6O2 — CID 25026758

IUPAC6-amino-2-(butylamino)-9-[3-(2,2-dimethyloxan-4-yl)propyl]-7H-purin-8-one
SMILESCCCCNc1nc(N)c2[nH]c(=O)n(CCCC3CCOC(C)(C)C3)c2n1
InChIInChI=1S/C19H32N6O2/c1-4-5-9-21-17-23-15(20)14-16(24-17)25(18(26)22-14)10-6-7-13-8-11-27-19(2,3)12-13/h13H,4-12H2,1-3H3,(H,22,26)(H3,20,21,23,24)
InChIKeyJKPWICAAGHLDOW-UHFFFAOYSA-N
MW376.51 g/mol
LogP2.90
Rot. Bonds8

About 6-amino-2-(butylamino)-9-[3-(2,2-dimethyloxan-4-yl)propyl]-7H-purin-8-one

6-amino-2-(butylamino)-9-[3-(2,2-dimethyloxan-4-yl)propyl]-7H-purin-8-one (PubChem CID 25026758) has the molecular formula C19H32N6O2 and a molecular weight of 376.51 g/mol. Its IUPAC name is 6-amino-2-(butylamino)-9-[3-(2,2-dimethyloxan-4-yl)propyl]-7H-purin-8-one.

Molecular Properties

Compound Name6-amino-2-(butylamino)-9-[3-(2,2-dimethyloxan-4-yl)propyl]-7H-purin-8-one
PubChem CID25026758
Molecular FormulaC19H32N6O2
Molecular Weight376.51 g/mol
Exact Mass376.26
IUPAC Name6-amino-2-(butylamino)-9-[3-(2,2-dimethyloxan-4-yl)propyl]-7H-purin-8-one
SMILESCCCCNc1nc(N)c2[nH]c(=O)n(CCCC3CCOC(C)(C)C3)c2n1
InChIInChI=1S/C19H32N6O2/c1-4-5-9-21-17-23-15(20)14-16(24-17)25(18(26)22-14)10-6-7-13-8-11-27-19(2,3)12-13/h13H,4-12H2,1-3H3,(H,22,26)(H3,20,21,23,24)
InChIKeyJKPWICAAGHLDOW-UHFFFAOYSA-N
XLogP2.90
TPSA110.85 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.51
LogP ≤ 52.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-[3-(2,2-dimethyloxan-4-yl)propyl]-7H-purin-8-one?
The IUPAC name of 6-amino-2-(butylamino)-9-[3-(2,2-dimethyloxan-4-yl)propyl]-7H-purin-8-one (CID 25026758) is 6-amino-2-(butylamino)-9-[3-(2,2-dimethyloxan-4-yl)propyl]-7H-purin-8-one.
What is the SMILES notation for 6-amino-2-(butylamino)-9-[3-(2,2-dimethyloxan-4-yl)propyl]-7H-purin-8-one?
The canonical SMILES for 6-amino-2-(butylamino)-9-[3-(2,2-dimethyloxan-4-yl)propyl]-7H-purin-8-one is CCCCNc1nc(N)c2[nH]c(=O)n(CCCC3CCOC(C)(C)C3)c2n1.
What is the InChIKey of 6-amino-2-(butylamino)-9-[3-(2,2-dimethyloxan-4-yl)propyl]-7H-purin-8-one?
The InChIKey is JKPWICAAGHLDOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N6O2/c1-4-5-9-21-17-23-15(20)14-16(24-17)25(18(26)22-14)10-6-7-13-8-11-27-19(2,3)12-13/h13H,4-12H2,1-3H3,(H,22,26)(H3,20,21,23,24).
What are the key properties of 6-amino-2-(butylamino)-9-[3-(2,2-dimethyloxan-4-yl)propyl]-7H-purin-8-one?
6-amino-2-(butylamino)-9-[3-(2,2-dimethyloxan-4-yl)propyl]-7H-purin-8-one has a molecular weight of 376.51 g/mol, XLogP of 2.90, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2-(butylamino)-9-[3-(2,2-dimethyloxan-4-yl)propyl]-7H-purin-8-one is sourced from PubChem (CID 25026758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).