2-amino-9-(2-hydroxyethoxymethyl)-7,8-dihydro-1H-purin-6-one

C8H13N5O3 — CID 135761770

IUPAC2-amino-9-(2-hydroxyethoxymethyl)-7,8-dihydro-1H-purin-6-one
SMILESNc1nc2c(c(=O)[nH]1)NCN2COCCO
InChIInChI=1S/C8H13N5O3/c9-8-11-6-5(7(15)12-8)10-3-13(6)4-16-2-1-14/h10,14H,1-4H2,(H3,9,11,12,15)
InChIKeyVPBCCDFYEBLCBA-UHFFFAOYSA-N
MW227.22 g/mol
LogP-1.49
Rot. Bonds4

About 2-amino-9-(2-hydroxyethoxymethyl)-7,8-dihydro-1H-purin-6-one

2-amino-9-(2-hydroxyethoxymethyl)-7,8-dihydro-1H-purin-6-one (PubChem CID 135761770) has the molecular formula C8H13N5O3 and a molecular weight of 227.22 g/mol. Its IUPAC name is 2-amino-9-(2-hydroxyethoxymethyl)-7,8-dihydro-1H-purin-6-one.

Molecular Properties

Compound Name2-amino-9-(2-hydroxyethoxymethyl)-7,8-dihydro-1H-purin-6-one
PubChem CID135761770
Molecular FormulaC8H13N5O3
Molecular Weight227.22 g/mol
Exact Mass227.10
IUPAC Name2-amino-9-(2-hydroxyethoxymethyl)-7,8-dihydro-1H-purin-6-one
SMILESNc1nc2c(c(=O)[nH]1)NCN2COCCO
InChIInChI=1S/C8H13N5O3/c9-8-11-6-5(7(15)12-8)10-3-13(6)4-16-2-1-14/h10,14H,1-4H2,(H3,9,11,12,15)
InChIKeyVPBCCDFYEBLCBA-UHFFFAOYSA-N
XLogP-1.49
TPSA116.50 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.22
LogP ≤ 5-1.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-amino-9-(2-hydroxyethoxymethyl)-7,8-dihydro-1H-purin-6-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 2-amino-9-(2-hydroxyethoxymethyl)-7,8-dihydro-1H-purin-6-one?
The IUPAC name of 2-amino-9-(2-hydroxyethoxymethyl)-7,8-dihydro-1H-purin-6-one (CID 135761770) is 2-amino-9-(2-hydroxyethoxymethyl)-7,8-dihydro-1H-purin-6-one.
What is the SMILES notation for 2-amino-9-(2-hydroxyethoxymethyl)-7,8-dihydro-1H-purin-6-one?
The canonical SMILES for 2-amino-9-(2-hydroxyethoxymethyl)-7,8-dihydro-1H-purin-6-one is Nc1nc2c(c(=O)[nH]1)NCN2COCCO.
What is the InChIKey of 2-amino-9-(2-hydroxyethoxymethyl)-7,8-dihydro-1H-purin-6-one?
The InChIKey is VPBCCDFYEBLCBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N5O3/c9-8-11-6-5(7(15)12-8)10-3-13(6)4-16-2-1-14/h10,14H,1-4H2,(H3,9,11,12,15).
What are the key properties of 2-amino-9-(2-hydroxyethoxymethyl)-7,8-dihydro-1H-purin-6-one?
2-amino-9-(2-hydroxyethoxymethyl)-7,8-dihydro-1H-purin-6-one has a molecular weight of 227.22 g/mol, XLogP of -1.49, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-9-(2-hydroxyethoxymethyl)-7,8-dihydro-1H-purin-6-one is sourced from PubChem (CID 135761770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).