6-amino-9-(methylamino)-7H-purin-8-one

C6H8N6O — CID 174181604

IUPAC6-amino-9-(methylamino)-7H-purin-8-one
SMILESCNn1c(=O)[nH]c2c(N)ncnc21
InChIInChI=1S/C6H8N6O/c1-8-12-5-3(11-6(12)13)4(7)9-2-10-5/h2,8H,1H3,(H,11,13)(H2,7,9,10)
InChIKeyAJVPQLDXFUHHIQ-UHFFFAOYSA-N
MW180.17 g/mol
LogP-1.12
Rot. Bonds1

About 6-amino-9-(methylamino)-7H-purin-8-one

6-amino-9-(methylamino)-7H-purin-8-one (PubChem CID 174181604) has the molecular formula C6H8N6O and a molecular weight of 180.17 g/mol. Its IUPAC name is 6-amino-9-(methylamino)-7H-purin-8-one.

Molecular Properties

Compound Name6-amino-9-(methylamino)-7H-purin-8-one
PubChem CID174181604
Molecular FormulaC6H8N6O
Molecular Weight180.17 g/mol
Exact Mass180.08
IUPAC Name6-amino-9-(methylamino)-7H-purin-8-one
SMILESCNn1c(=O)[nH]c2c(N)ncnc21
InChIInChI=1S/C6H8N6O/c1-8-12-5-3(11-6(12)13)4(7)9-2-10-5/h2,8H,1H3,(H,11,13)(H2,7,9,10)
InChIKeyAJVPQLDXFUHHIQ-UHFFFAOYSA-N
XLogP-1.12
TPSA101.62 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.17
LogP ≤ 5-1.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-amino-9-(methylamino)-7H-purin-8-one?
The IUPAC name of 6-amino-9-(methylamino)-7H-purin-8-one (CID 174181604) is 6-amino-9-(methylamino)-7H-purin-8-one.
What is the SMILES notation for 6-amino-9-(methylamino)-7H-purin-8-one?
The canonical SMILES for 6-amino-9-(methylamino)-7H-purin-8-one is CNn1c(=O)[nH]c2c(N)ncnc21.
What is the InChIKey of 6-amino-9-(methylamino)-7H-purin-8-one?
The InChIKey is AJVPQLDXFUHHIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8N6O/c1-8-12-5-3(11-6(12)13)4(7)9-2-10-5/h2,8H,1H3,(H,11,13)(H2,7,9,10).
What are the key properties of 6-amino-9-(methylamino)-7H-purin-8-one?
6-amino-9-(methylamino)-7H-purin-8-one has a molecular weight of 180.17 g/mol, XLogP of -1.12, 1 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-9-(methylamino)-7H-purin-8-one is sourced from PubChem (CID 174181604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).