3,8-diamino-7H-purine-2,6-dione

C5H6N6O2 — CID 66980062

IUPAC3,8-diamino-7H-purine-2,6-dione
SMILESNc1nc2c([nH]1)c(=O)[nH]c(=O)n2N
InChIInChI=1S/C5H6N6O2/c6-4-8-1-2(9-4)11(7)5(13)10-3(1)12/h7H2,(H3,6,8,9)(H,10,12,13)
InChIKeyJOEYDLASECMWMY-UHFFFAOYSA-N
MW182.14 g/mol
LogP-2.29
Rot. Bonds

About 3,8-diamino-7H-purine-2,6-dione

3,8-diamino-7H-purine-2,6-dione (PubChem CID 66980062) has the molecular formula C5H6N6O2 and a molecular weight of 182.14 g/mol. Its IUPAC name is 3,8-diamino-7H-purine-2,6-dione.

Molecular Properties

Compound Name3,8-diamino-7H-purine-2,6-dione
PubChem CID66980062
Molecular FormulaC5H6N6O2
Molecular Weight182.14 g/mol
Exact Mass182.06
IUPAC Name3,8-diamino-7H-purine-2,6-dione
SMILESNc1nc2c([nH]1)c(=O)[nH]c(=O)n2N
InChIInChI=1S/C5H6N6O2/c6-4-8-1-2(9-4)11(7)5(13)10-3(1)12/h7H2,(H3,6,8,9)(H,10,12,13)
InChIKeyJOEYDLASECMWMY-UHFFFAOYSA-N
XLogP-2.29
TPSA135.58 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.14
LogP ≤ 5-2.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

8-amino-3-(2-methoxyethyl)-7H-purine-2,6-dione
CID 82465398
8-amino-3,6-dimethyl-7H-purin-2-one
CID 137172748
2-(15N)azanyl-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,7-dihydropurine-6,8-dione
CID 139025682
2-amino-9-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,7-dihydropurine-6,8-dione
CID 135433642
2-amino-9-[(2R,4R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,7-dihydropurine-6,8-dione
CID 163296296
2-amino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,7-dihydropurine-6,8-dione;hydrate
CID 141452836
2-amino-9-(6-tert-butyl-2-pyridinyl)-1,7-dihydropurine-6,8-dione
CID 155214722
2-amino-9-(2-aminopurin-9-yl)-1,7-dihydropurine-6,8-dione
CID 136623389
3-hydroxy-8-methyl-7H-purine-2,6-dione
CID 21122774
1-methyl-2,4,6-trioxo-5H-pteridine-7-carboxylic acid
CID 23422189
2-amino-9-[(2R,3R,4S)-5-(2-ethyl-2-methylbutyl)-3,4-dihydroxyoxolan-2-yl]-1,7-dihydropurine-6,8-dione
CID 137130563
3-methyl-8-[(3-methyl-2,6-dioxo-7H-purin-8-yl)sulfanyl]-7H-purine-2,6-dione
CID 3103863

Frequently Asked Questions

What is the IUPAC name of 3,8-diamino-7H-purine-2,6-dione?
The IUPAC name of 3,8-diamino-7H-purine-2,6-dione (CID 66980062) is 3,8-diamino-7H-purine-2,6-dione.
What is the SMILES notation for 3,8-diamino-7H-purine-2,6-dione?
The canonical SMILES for 3,8-diamino-7H-purine-2,6-dione is Nc1nc2c([nH]1)c(=O)[nH]c(=O)n2N.
What is the InChIKey of 3,8-diamino-7H-purine-2,6-dione?
The InChIKey is JOEYDLASECMWMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6N6O2/c6-4-8-1-2(9-4)11(7)5(13)10-3(1)12/h7H2,(H3,6,8,9)(H,10,12,13).
What are the key properties of 3,8-diamino-7H-purine-2,6-dione?
3,8-diamino-7H-purine-2,6-dione has a molecular weight of 182.14 g/mol, XLogP of -2.29, 0 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,8-diamino-7H-purine-2,6-dione is sourced from PubChem (CID 66980062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).