2-amino-7-propan-2-yl-1H-purin-6-one

C8H11N5O — CID 135618536

IUPAC2-amino-7-propan-2-yl-1H-purin-6-one
SMILESCC(C)n1cnc2nc(N)[nH]c(=O)c21
InChIInChI=1S/C8H11N5O/c1-4(2)13-3-10-6-5(13)7(14)12-8(9)11-6/h3-4H,1-2H3,(H3,9,11,12,14)
InChIKeyKXZFTQWMIRVQPE-UHFFFAOYSA-N
MW193.21 g/mol
LogP0.28
Rot. Bonds1

About 2-amino-7-propan-2-yl-1H-purin-6-one

2-amino-7-propan-2-yl-1H-purin-6-one (PubChem CID 135618536) has the molecular formula C8H11N5O and a molecular weight of 193.21 g/mol. Its IUPAC name is 2-amino-7-propan-2-yl-1H-purin-6-one.

Molecular Properties

Compound Name2-amino-7-propan-2-yl-1H-purin-6-one
PubChem CID135618536
Molecular FormulaC8H11N5O
Molecular Weight193.21 g/mol
Exact Mass193.10
IUPAC Name2-amino-7-propan-2-yl-1H-purin-6-one
SMILESCC(C)n1cnc2nc(N)[nH]c(=O)c21
InChIInChI=1S/C8H11N5O/c1-4(2)13-3-10-6-5(13)7(14)12-8(9)11-6/h3-4H,1-2H3,(H3,9,11,12,14)
InChIKeyKXZFTQWMIRVQPE-UHFFFAOYSA-N
XLogP0.28
TPSA89.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.21
LogP ≤ 50.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-amino-7-propan-2-yl-1H-purin-6-one?
The IUPAC name of 2-amino-7-propan-2-yl-1H-purin-6-one (CID 135618536) is 2-amino-7-propan-2-yl-1H-purin-6-one.
What is the SMILES notation for 2-amino-7-propan-2-yl-1H-purin-6-one?
The canonical SMILES for 2-amino-7-propan-2-yl-1H-purin-6-one is CC(C)n1cnc2nc(N)[nH]c(=O)c21.
What is the InChIKey of 2-amino-7-propan-2-yl-1H-purin-6-one?
The InChIKey is KXZFTQWMIRVQPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N5O/c1-4(2)13-3-10-6-5(13)7(14)12-8(9)11-6/h3-4H,1-2H3,(H3,9,11,12,14).
What are the key properties of 2-amino-7-propan-2-yl-1H-purin-6-one?
2-amino-7-propan-2-yl-1H-purin-6-one has a molecular weight of 193.21 g/mol, XLogP of 0.28, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-7-propan-2-yl-1H-purin-6-one is sourced from PubChem (CID 135618536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).