2,2-diamino-3,7-dihydro-1H-purin-6-one

C5H8N6O — CID 57070075

IUPAC2,2-diamino-3,7-dihydro-1H-purin-6-one
SMILESNC1(N)NC(=O)c2[nH]cnc2N1
InChIInChI=1S/C5H8N6O/c6-5(7)10-3-2(4(12)11-5)8-1-9-3/h1,10H,6-7H2,(H,8,9)(H,11,12)
InChIKeySRYGWTUNCQWTTA-UHFFFAOYSA-N
MW168.16 g/mol
LogP-1.91
Rot. Bonds

About 2,2-diamino-3,7-dihydro-1H-purin-6-one

2,2-diamino-3,7-dihydro-1H-purin-6-one (PubChem CID 57070075) has the molecular formula C5H8N6O and a molecular weight of 168.16 g/mol. Its IUPAC name is 2,2-diamino-3,7-dihydro-1H-purin-6-one.

Molecular Properties

Compound Name2,2-diamino-3,7-dihydro-1H-purin-6-one
PubChem CID57070075
Molecular FormulaC5H8N6O
Molecular Weight168.16 g/mol
Exact Mass168.08
IUPAC Name2,2-diamino-3,7-dihydro-1H-purin-6-one
SMILESNC1(N)NC(=O)c2[nH]cnc2N1
InChIInChI=1S/C5H8N6O/c6-5(7)10-3-2(4(12)11-5)8-1-9-3/h1,10H,6-7H2,(H,8,9)(H,11,12)
InChIKeySRYGWTUNCQWTTA-UHFFFAOYSA-N
XLogP-1.91
TPSA121.85 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.16
LogP ≤ 5-1.91
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2-diamino-3,7-dihydro-1H-purin-6-one?
The IUPAC name of 2,2-diamino-3,7-dihydro-1H-purin-6-one (CID 57070075) is 2,2-diamino-3,7-dihydro-1H-purin-6-one.
What is the SMILES notation for 2,2-diamino-3,7-dihydro-1H-purin-6-one?
The canonical SMILES for 2,2-diamino-3,7-dihydro-1H-purin-6-one is NC1(N)NC(=O)c2[nH]cnc2N1.
What is the InChIKey of 2,2-diamino-3,7-dihydro-1H-purin-6-one?
The InChIKey is SRYGWTUNCQWTTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8N6O/c6-5(7)10-3-2(4(12)11-5)8-1-9-3/h1,10H,6-7H2,(H,8,9)(H,11,12).
What are the key properties of 2,2-diamino-3,7-dihydro-1H-purin-6-one?
2,2-diamino-3,7-dihydro-1H-purin-6-one has a molecular weight of 168.16 g/mol, XLogP of -1.91, 0 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-diamino-3,7-dihydro-1H-purin-6-one is sourced from PubChem (CID 57070075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).