1,2-diamino-7H-purin-6-one

C5H6N6O — CID 15628862

IUPAC1,2-diamino-7H-purin-6-one
SMILESNc1nc2nc[nH]c2c(=O)n1N
InChIInChI=1S/C5H6N6O/c6-5-10-3-2(8-1-9-3)4(12)11(5)7/h1H,7H2,(H2,6,10)(H,8,9)
InChIKeySXOXZTOVXLRUQY-UHFFFAOYSA-N
MW166.14 g/mol
LogP-1.58
Rot. Bonds

About 1,2-diamino-7H-purin-6-one

1,2-diamino-7H-purin-6-one (PubChem CID 15628862) has the molecular formula C5H6N6O and a molecular weight of 166.14 g/mol. Its IUPAC name is 1,2-diamino-7H-purin-6-one.

Molecular Properties

Compound Name1,2-diamino-7H-purin-6-one
PubChem CID15628862
Molecular FormulaC5H6N6O
Molecular Weight166.14 g/mol
Exact Mass166.06
IUPAC Name1,2-diamino-7H-purin-6-one
SMILESNc1nc2nc[nH]c2c(=O)n1N
InChIInChI=1S/C5H6N6O/c6-5-10-3-2(8-1-9-3)4(12)11(5)7/h1H,7H2,(H2,6,10)(H,8,9)
InChIKeySXOXZTOVXLRUQY-UHFFFAOYSA-N
XLogP-1.58
TPSA115.61 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.14
LogP ≤ 5-1.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

bis(2-amino-1-hydroxy-7H-purin-6-one);hydrate
CID 67908400
2-amino-1-ethyl-7H-purin-6-one
CID 18378033
2-amino-1-cyclopentyl-7H-purin-6-one
CID 71283680
2-amino-1-ethoxy-7H-purin-6-one
CID 174590702
1-amino-2-(2-methylpropanoyl)-7H-purin-6-one
CID 151465206
2-amino-1-(2-piperidin-1-ylethyl)-7H-purin-6-one
CID 118455615
2-amino-1-(1-cyclopropyl-2,2-dihydroxyethyl)-7H-purin-6-one
CID 69471495
2-amino-1-[fluoro(phenyl)methyl]-7H-purin-6-one
CID 67067452
2-amino-1-[[1-(hydroxymethyl)cyclopropyl]methyl]-7H-purin-6-one
CID 70210832
2-amino-1-(2,4-dimethylphenyl)-7H-purin-6-one
CID 123912992
2-amino-1-benzylsulfanyl-7H-purin-6-one
CID 21115330
2-amino-1-chloro-7H-purin-6-one;ethyl acetate
CID 87238739

Frequently Asked Questions

What is the IUPAC name of 1,2-diamino-7H-purin-6-one?
The IUPAC name of 1,2-diamino-7H-purin-6-one (CID 15628862) is 1,2-diamino-7H-purin-6-one.
What is the SMILES notation for 1,2-diamino-7H-purin-6-one?
The canonical SMILES for 1,2-diamino-7H-purin-6-one is Nc1nc2nc[nH]c2c(=O)n1N.
What is the InChIKey of 1,2-diamino-7H-purin-6-one?
The InChIKey is SXOXZTOVXLRUQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6N6O/c6-5-10-3-2(8-1-9-3)4(12)11(5)7/h1H,7H2,(H2,6,10)(H,8,9).
What are the key properties of 1,2-diamino-7H-purin-6-one?
1,2-diamino-7H-purin-6-one has a molecular weight of 166.14 g/mol, XLogP of -1.58, 0 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-diamino-7H-purin-6-one is sourced from PubChem (CID 15628862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).