2,8-diamino-9-benzyl-1H-purin-6-one

C12H12N6O — CID 135408972

IUPAC2,8-diamino-9-benzyl-1H-purin-6-one
SMILESNc1nc2c(nc(N)n2Cc2ccccc2)c(=O)[nH]1
InChIInChI=1S/C12H12N6O/c13-11-16-9-8(10(19)17-11)15-12(14)18(9)6-7-4-2-1-3-5-7/h1-5H,6H2,(H2,14,15)(H3,13,16,17,19)
InChIKeyDPDYTYOWSIRPMB-UHFFFAOYSA-N
MW256.27 g/mol
LogP0.33
Rot. Bonds2

About 2,8-diamino-9-benzyl-1H-purin-6-one

2,8-diamino-9-benzyl-1H-purin-6-one (PubChem CID 135408972) has the molecular formula C12H12N6O and a molecular weight of 256.27 g/mol. Its IUPAC name is 2,8-diamino-9-benzyl-1H-purin-6-one.

Molecular Properties

Compound Name2,8-diamino-9-benzyl-1H-purin-6-one
PubChem CID135408972
Molecular FormulaC12H12N6O
Molecular Weight256.27 g/mol
Exact Mass256.11
IUPAC Name2,8-diamino-9-benzyl-1H-purin-6-one
SMILESNc1nc2c(nc(N)n2Cc2ccccc2)c(=O)[nH]1
InChIInChI=1S/C12H12N6O/c13-11-16-9-8(10(19)17-11)15-12(14)18(9)6-7-4-2-1-3-5-7/h1-5H,6H2,(H2,14,15)(H3,13,16,17,19)
InChIKeyDPDYTYOWSIRPMB-UHFFFAOYSA-N
XLogP0.33
TPSA115.61 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.27
LogP ≤ 50.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2,8-diamino-9-benzyl-1H-purin-6-one?
The IUPAC name of 2,8-diamino-9-benzyl-1H-purin-6-one (CID 135408972) is 2,8-diamino-9-benzyl-1H-purin-6-one.
What is the SMILES notation for 2,8-diamino-9-benzyl-1H-purin-6-one?
The canonical SMILES for 2,8-diamino-9-benzyl-1H-purin-6-one is Nc1nc2c(nc(N)n2Cc2ccccc2)c(=O)[nH]1.
What is the InChIKey of 2,8-diamino-9-benzyl-1H-purin-6-one?
The InChIKey is DPDYTYOWSIRPMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N6O/c13-11-16-9-8(10(19)17-11)15-12(14)18(9)6-7-4-2-1-3-5-7/h1-5H,6H2,(H2,14,15)(H3,13,16,17,19).
What are the key properties of 2,8-diamino-9-benzyl-1H-purin-6-one?
2,8-diamino-9-benzyl-1H-purin-6-one has a molecular weight of 256.27 g/mol, XLogP of 0.33, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,8-diamino-9-benzyl-1H-purin-6-one is sourced from PubChem (CID 135408972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).