1-amino-2-(2-methylpropanoyl)-7H-purin-6-one

C9H11N5O2 — CID 151465206

IUPAC1-amino-2-(2-methylpropanoyl)-7H-purin-6-one
SMILESCC(C)C(=O)c1nc2nc[nH]c2c(=O)n1N
InChIInChI=1S/C9H11N5O2/c1-4(2)6(15)8-13-7-5(11-3-12-7)9(16)14(8)10/h3-4H,10H2,1-2H3,(H,11,12)
InChIKeyPJHJJGLJWWXNLD-UHFFFAOYSA-N
MW221.22 g/mol
LogP-0.33
Rot. Bonds2

About 1-amino-2-(2-methylpropanoyl)-7H-purin-6-one

1-amino-2-(2-methylpropanoyl)-7H-purin-6-one (PubChem CID 151465206) has the molecular formula C9H11N5O2 and a molecular weight of 221.22 g/mol. Its IUPAC name is 1-amino-2-(2-methylpropanoyl)-7H-purin-6-one.

Molecular Properties

Compound Name1-amino-2-(2-methylpropanoyl)-7H-purin-6-one
PubChem CID151465206
Molecular FormulaC9H11N5O2
Molecular Weight221.22 g/mol
Exact Mass221.09
IUPAC Name1-amino-2-(2-methylpropanoyl)-7H-purin-6-one
SMILESCC(C)C(=O)c1nc2nc[nH]c2c(=O)n1N
InChIInChI=1S/C9H11N5O2/c1-4(2)6(15)8-13-7-5(11-3-12-7)9(16)14(8)10/h3-4H,10H2,1-2H3,(H,11,12)
InChIKeyPJHJJGLJWWXNLD-UHFFFAOYSA-N
XLogP-0.33
TPSA106.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.22
LogP ≤ 5-0.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-amino-2-(2-methylpropanoyl)-7H-purin-6-one?
The IUPAC name of 1-amino-2-(2-methylpropanoyl)-7H-purin-6-one (CID 151465206) is 1-amino-2-(2-methylpropanoyl)-7H-purin-6-one.
What is the SMILES notation for 1-amino-2-(2-methylpropanoyl)-7H-purin-6-one?
The canonical SMILES for 1-amino-2-(2-methylpropanoyl)-7H-purin-6-one is CC(C)C(=O)c1nc2nc[nH]c2c(=O)n1N.
What is the InChIKey of 1-amino-2-(2-methylpropanoyl)-7H-purin-6-one?
The InChIKey is PJHJJGLJWWXNLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N5O2/c1-4(2)6(15)8-13-7-5(11-3-12-7)9(16)14(8)10/h3-4H,10H2,1-2H3,(H,11,12).
What are the key properties of 1-amino-2-(2-methylpropanoyl)-7H-purin-6-one?
1-amino-2-(2-methylpropanoyl)-7H-purin-6-one has a molecular weight of 221.22 g/mol, XLogP of -0.33, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-2-(2-methylpropanoyl)-7H-purin-6-one is sourced from PubChem (CID 151465206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).