2-amino-9-[3-hydroxy-2-(hydroxymethyl)propyl]-1H-purin-6-one

C9H13N5O3 — CID 135436454

IUPAC2-amino-9-[3-hydroxy-2-(hydroxymethyl)propyl]-1H-purin-6-one
SMILESNc1nc2c(ncn2CC(CO)CO)c(=O)[nH]1
InChIInChI=1S/C9H13N5O3/c10-9-12-7-6(8(17)13-9)11-4-14(7)1-5(2-15)3-16/h4-5,15-16H,1-3H2,(H3,10,12,13,17)
InChIKeyANFNNSIOGODJDN-UHFFFAOYSA-N
MW239.23 g/mol
LogP-1.70
Rot. Bonds4

About 2-amino-9-[3-hydroxy-2-(hydroxymethyl)propyl]-1H-purin-6-one

2-amino-9-[3-hydroxy-2-(hydroxymethyl)propyl]-1H-purin-6-one (PubChem CID 135436454) has the molecular formula C9H13N5O3 and a molecular weight of 239.23 g/mol. Its IUPAC name is 2-amino-9-[3-hydroxy-2-(hydroxymethyl)propyl]-1H-purin-6-one.

Molecular Properties

Compound Name2-amino-9-[3-hydroxy-2-(hydroxymethyl)propyl]-1H-purin-6-one
PubChem CID135436454
Molecular FormulaC9H13N5O3
Molecular Weight239.23 g/mol
Exact Mass239.10
IUPAC Name2-amino-9-[3-hydroxy-2-(hydroxymethyl)propyl]-1H-purin-6-one
SMILESNc1nc2c(ncn2CC(CO)CO)c(=O)[nH]1
InChIInChI=1S/C9H13N5O3/c10-9-12-7-6(8(17)13-9)11-4-14(7)1-5(2-15)3-16/h4-5,15-16H,1-3H2,(H3,10,12,13,17)
InChIKeyANFNNSIOGODJDN-UHFFFAOYSA-N
XLogP-1.70
TPSA130.05 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.23
LogP ≤ 5-1.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[3-hydroxy-2-(hydroxymethyl)propyl]-1H-purin-6-one?
The IUPAC name of 2-amino-9-[3-hydroxy-2-(hydroxymethyl)propyl]-1H-purin-6-one (CID 135436454) is 2-amino-9-[3-hydroxy-2-(hydroxymethyl)propyl]-1H-purin-6-one.
What is the SMILES notation for 2-amino-9-[3-hydroxy-2-(hydroxymethyl)propyl]-1H-purin-6-one?
The canonical SMILES for 2-amino-9-[3-hydroxy-2-(hydroxymethyl)propyl]-1H-purin-6-one is Nc1nc2c(ncn2CC(CO)CO)c(=O)[nH]1.
What is the InChIKey of 2-amino-9-[3-hydroxy-2-(hydroxymethyl)propyl]-1H-purin-6-one?
The InChIKey is ANFNNSIOGODJDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N5O3/c10-9-12-7-6(8(17)13-9)11-4-14(7)1-5(2-15)3-16/h4-5,15-16H,1-3H2,(H3,10,12,13,17).
What are the key properties of 2-amino-9-[3-hydroxy-2-(hydroxymethyl)propyl]-1H-purin-6-one?
2-amino-9-[3-hydroxy-2-(hydroxymethyl)propyl]-1H-purin-6-one has a molecular weight of 239.23 g/mol, XLogP of -1.70, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-9-[3-hydroxy-2-(hydroxymethyl)propyl]-1H-purin-6-one is sourced from PubChem (CID 135436454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).