9-amino-3H-purine-2,6-dione

C5H5N5O2 — CID 57025497

IUPAC9-amino-3H-purine-2,6-dione
SMILESNn1cnc2c(=O)[nH]c(=O)[nH]c21
InChIInChI=1S/C5H5N5O2/c6-10-1-7-2-3(10)8-5(12)9-4(2)11/h1H,6H2,(H2,8,9,11,12)
InChIKeyVOGFVRSAYBIUEA-UHFFFAOYSA-N
MW167.13 g/mol
LogP-1.87
Rot. Bonds

About 9-amino-3H-purine-2,6-dione

9-amino-3H-purine-2,6-dione (PubChem CID 57025497) has the molecular formula C5H5N5O2 and a molecular weight of 167.13 g/mol. Its IUPAC name is 9-amino-3H-purine-2,6-dione.

Molecular Properties

Compound Name9-amino-3H-purine-2,6-dione
PubChem CID57025497
Molecular FormulaC5H5N5O2
Molecular Weight167.13 g/mol
Exact Mass167.04
IUPAC Name9-amino-3H-purine-2,6-dione
SMILESNn1cnc2c(=O)[nH]c(=O)[nH]c21
InChIInChI=1S/C5H5N5O2/c6-10-1-7-2-3(10)8-5(12)9-4(2)11/h1H,6H2,(H2,8,9,11,12)
InChIKeyVOGFVRSAYBIUEA-UHFFFAOYSA-N
XLogP-1.87
TPSA109.56 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.13
LogP ≤ 5-1.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

9-tert-butyl-3H-purine-2,6-dione
CID 58320174
9-(3-methylbutyl)-3H-purine-2,6-dione
CID 57008768
9-(1-bicyclo[2.2.2]octanyl)-3H-purine-2,6-dione
CID 91194302
9-(2,5-dipropylcyclopentyl)-3H-purine-2,6-dione
CID 67686995
9-methyl-3H-purine-2,6-dione;1,3,7-trimethylpurine-2,6-dione
CID 66887227
8-ethyl-1H-pteridine-2,4,7-trione
CID 110171590
1-amino-5H-imidazo[2,1-b]purin-4-one
CID 156571670
9-[(4-methoxyphenyl)methyl]-3H-purine-2,6-dione
CID 174959582
9-[(3S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purine-2,6-dione
CID 171699514
9-[(3-fluorophenyl)methyl]-3H-purine-2,6-dione
CID 174428875
9-(6-oxo-2-sulfanylidene-3H-purin-9-yl)-2-sulfanylidene-3H-purin-6-one
CID 57006875
butyl N-(2,6-dioxo-3H-purine-9-carbonyl)carbamate
CID 142652232

Frequently Asked Questions

What is the IUPAC name of 9-amino-3H-purine-2,6-dione?
The IUPAC name of 9-amino-3H-purine-2,6-dione (CID 57025497) is 9-amino-3H-purine-2,6-dione.
What is the SMILES notation for 9-amino-3H-purine-2,6-dione?
The canonical SMILES for 9-amino-3H-purine-2,6-dione is Nn1cnc2c(=O)[nH]c(=O)[nH]c21.
What is the InChIKey of 9-amino-3H-purine-2,6-dione?
The InChIKey is VOGFVRSAYBIUEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5N5O2/c6-10-1-7-2-3(10)8-5(12)9-4(2)11/h1H,6H2,(H2,8,9,11,12).
What are the key properties of 9-amino-3H-purine-2,6-dione?
9-amino-3H-purine-2,6-dione has a molecular weight of 167.13 g/mol, XLogP of -1.87, 0 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-amino-3H-purine-2,6-dione is sourced from PubChem (CID 57025497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).