6-amino-2-butoxy-9-(oxolan-2-ylmethyl)-7H-purin-8-one

C14H21N5O3 — CID 25024975

IUPAC6-amino-2-butoxy-9-(oxolan-2-ylmethyl)-7H-purin-8-one
SMILESCCCCOc1nc(N)c2[nH]c(=O)n(CC3CCCO3)c2n1
InChIInChI=1S/C14H21N5O3/c1-2-3-6-22-13-17-11(15)10-12(18-13)19(14(20)16-10)8-9-5-4-7-21-9/h9H,2-8H2,1H3,(H,16,20)(H2,15,17,18)
InChIKeyZKUGYRSLIUMWNO-UHFFFAOYSA-N
MW307.35 g/mol
LogP1.06
Rot. Bonds6

About 6-amino-2-butoxy-9-(oxolan-2-ylmethyl)-7H-purin-8-one

6-amino-2-butoxy-9-(oxolan-2-ylmethyl)-7H-purin-8-one (PubChem CID 25024975) has the molecular formula C14H21N5O3 and a molecular weight of 307.35 g/mol. Its IUPAC name is 6-amino-2-butoxy-9-(oxolan-2-ylmethyl)-7H-purin-8-one.

Molecular Properties

Compound Name6-amino-2-butoxy-9-(oxolan-2-ylmethyl)-7H-purin-8-one
PubChem CID25024975
Molecular FormulaC14H21N5O3
Molecular Weight307.35 g/mol
Exact Mass307.16
IUPAC Name6-amino-2-butoxy-9-(oxolan-2-ylmethyl)-7H-purin-8-one
SMILESCCCCOc1nc(N)c2[nH]c(=O)n(CC3CCCO3)c2n1
InChIInChI=1S/C14H21N5O3/c1-2-3-6-22-13-17-11(15)10-12(18-13)19(14(20)16-10)8-9-5-4-7-21-9/h9H,2-8H2,1H3,(H,16,20)(H2,15,17,18)
InChIKeyZKUGYRSLIUMWNO-UHFFFAOYSA-N
XLogP1.06
TPSA108.05 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 6-amino-2-butoxy-9-(oxolan-2-ylmethyl)-7H-purin-8-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-amino-2-butoxy-9-(oxolan-2-ylmethyl)-7H-purin-8-one?
The IUPAC name of 6-amino-2-butoxy-9-(oxolan-2-ylmethyl)-7H-purin-8-one (CID 25024975) is 6-amino-2-butoxy-9-(oxolan-2-ylmethyl)-7H-purin-8-one.
What is the SMILES notation for 6-amino-2-butoxy-9-(oxolan-2-ylmethyl)-7H-purin-8-one?
The canonical SMILES for 6-amino-2-butoxy-9-(oxolan-2-ylmethyl)-7H-purin-8-one is CCCCOc1nc(N)c2[nH]c(=O)n(CC3CCCO3)c2n1.
What is the InChIKey of 6-amino-2-butoxy-9-(oxolan-2-ylmethyl)-7H-purin-8-one?
The InChIKey is ZKUGYRSLIUMWNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N5O3/c1-2-3-6-22-13-17-11(15)10-12(18-13)19(14(20)16-10)8-9-5-4-7-21-9/h9H,2-8H2,1H3,(H,16,20)(H2,15,17,18).
What are the key properties of 6-amino-2-butoxy-9-(oxolan-2-ylmethyl)-7H-purin-8-one?
6-amino-2-butoxy-9-(oxolan-2-ylmethyl)-7H-purin-8-one has a molecular weight of 307.35 g/mol, XLogP of 1.06, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2-butoxy-9-(oxolan-2-ylmethyl)-7H-purin-8-one is sourced from PubChem (CID 25024975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).