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

C11H15N5O3 — CID 135542177

IUPAC2-amino-9-[[1,2-bis(hydroxymethyl)cyclopropyl]methyl]-1H-purin-6-one
SMILESNc1nc2c(ncn2CC2(CO)CC2CO)c(=O)[nH]1
InChIInChI=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)
InChIKeyJLYSZBQNRJVPEP-UHFFFAOYSA-N
MW265.27 g/mol
LogP-1.31
Rot. Bonds4

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 Name2-amino-9-[[1,2-bis(hydroxymethyl)cyclopropyl]methyl]-1H-purin-6-one
PubChem CID135542177
Molecular FormulaC11H15N5O3
Molecular Weight265.27 g/mol
Exact Mass265.12
IUPAC Name2-amino-9-[[1,2-bis(hydroxymethyl)cyclopropyl]methyl]-1H-purin-6-one
SMILESNc1nc2c(ncn2CC2(CO)CC2CO)c(=O)[nH]1
InChIInChI=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)
InChIKeyJLYSZBQNRJVPEP-UHFFFAOYSA-N
XLogP-1.31
TPSA130.05 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.27
LogP ≤ 5-1.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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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).