2-amino-9-[[1,2-bis(hydroxymethyl)cyclopropyl]methyl]-1H-purin-6-one

C₁₁H₁₅N₅O₃ — CID 135542177

About 2-amino-9-[[1,2-bis(hydroxymethyl)cyclopropyl]methyl]-1H-purin-6-one

2-amino-9-[[1,2-bis(hydroxymethyl)cyclopropyl]methyl]-1H-purin-6-one (PubChem CID 135542177) has the molecular formula C₁₁H₁₅N₅O₃ and a molecular weight of 265.27 g/mol. Its IUPAC name is 2-amino-9-[[1,2-bis(hydroxymethyl)cyclopropyl]methyl]-1H-purin-6-one.

Molecular Properties

• Compound Name: 2-amino-9-[[1,2-bis(hydroxymethyl)cyclopropyl]methyl]-1H-purin-6-one
• PubChem CID: 135542177
• Molecular Formula: C₁₁H₁₅N₅O₃
• Molecular Weight: 265.27 g/mol
• Exact Mass: 265.12
• IUPAC Name: 2-amino-9-[[1,2-bis(hydroxymethyl)cyclopropyl]methyl]-1H-purin-6-one
• SMILES: Nc1nc2c(ncn2CC2(CO)CC2CO)c(=O)[nH]1
• InChI: InChI=1S/C11H15N5O3/c12-10-14-8-7(9(19)15-10)13-5-16(8)3-11(4-18)1-6(11)2-17/h5-6,17-18H,1-4H2,(H3,12,14,15,19)
• InChIKey: JLYSZBQNRJVPEP-UHFFFAOYSA-N
• XLogP: -1.31
• TPSA: 130.05 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 19
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	265.27
LogP ≤ 5	-1.31
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[[1,2-bis(hydroxymethyl)cyclopropyl]methyl]-1H-purin-6-one?

The IUPAC name of 2-amino-9-[[1,2-bis(hydroxymethyl)cyclopropyl]methyl]-1H-purin-6-one (CID 135542177) is 2-amino-9-[[1,2-bis(hydroxymethyl)cyclopropyl]methyl]-1H-purin-6-one.

What is the SMILES notation for 2-amino-9-[[1,2-bis(hydroxymethyl)cyclopropyl]methyl]-1H-purin-6-one?

The canonical SMILES for 2-amino-9-[[1,2-bis(hydroxymethyl)cyclopropyl]methyl]-1H-purin-6-one is Nc1nc2c(ncn2CC2(CO)CC2CO)c(=O)[nH]1.

What is the InChIKey of 2-amino-9-[[1,2-bis(hydroxymethyl)cyclopropyl]methyl]-1H-purin-6-one?

The InChIKey is JLYSZBQNRJVPEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N5O3/c12-10-14-8-7(9(19)15-10)13-5-16(8)3-11(4-18)1-6(11)2-17/h5-6,17-18H,1-4H2,(H3,12,14,15,19).

What are the key properties of 2-amino-9-[[1,2-bis(hydroxymethyl)cyclopropyl]methyl]-1H-purin-6-one?

2-amino-9-[[1,2-bis(hydroxymethyl)cyclopropyl]methyl]-1H-purin-6-one has a molecular weight of 265.27 g/mol, XLogP of -1.31, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-9-[[1,2-bis(hydroxymethyl)cyclopropyl]methyl]-1H-purin-6-one is sourced from PubChem (CID 135542177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 135542177 — identifiers, structure, computed properties (public domain)

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