6-[(8-oxo-7,9-dihydropurin-6-yl)diazenyl]-7,9-dihydropurin-8-one;hydrate

C10H8N10O3 — CID 3045015

IUPAC6-[(8-oxo-7,9-dihydropurin-6-yl)diazenyl]-7,9-dihydropurin-8-one;hydrate
SMILESO.O=c1[nH]c2ncnc(/N=N/c3ncnc4[nH]c(=O)[nH]c34)c2[nH]1
InChIInChI=1S/C10H6N10O2.H2O/c21-9-15-3-5(17-9)11-1-13-7(3)19-20-8-4-6(12-2-14-8)18-10(22)16-4;/h1-2H,(H2,11,13,15,17,21)(H2,12,14,16,18,22);1H2/b20-19+;
InChIKeyBVOFDMRROPETAF-RZLHGTIFSA-N
MW316.24 g/mol
LogP-0.80
Rot. Bonds2

About 6-[(8-oxo-7,9-dihydropurin-6-yl)diazenyl]-7,9-dihydropurin-8-one;hydrate

6-[(8-oxo-7,9-dihydropurin-6-yl)diazenyl]-7,9-dihydropurin-8-one;hydrate (PubChem CID 3045015) has the molecular formula C10H8N10O3 and a molecular weight of 316.24 g/mol. Its IUPAC name is 6-[(8-oxo-7,9-dihydropurin-6-yl)diazenyl]-7,9-dihydropurin-8-one;hydrate.

Molecular Properties

Compound Name6-[(8-oxo-7,9-dihydropurin-6-yl)diazenyl]-7,9-dihydropurin-8-one;hydrate
PubChem CID3045015
Molecular FormulaC10H8N10O3
Molecular Weight316.24 g/mol
Exact Mass316.08
IUPAC Name6-[(8-oxo-7,9-dihydropurin-6-yl)diazenyl]-7,9-dihydropurin-8-one;hydrate
SMILESO.O=c1[nH]c2ncnc(/N=N/c3ncnc4[nH]c(=O)[nH]c34)c2[nH]1
InChIInChI=1S/C10H6N10O2.H2O/c21-9-15-3-5(17-9)11-1-13-7(3)19-20-8-4-6(12-2-14-8)18-10(22)16-4;/h1-2H,(H2,11,13,15,17,21)(H2,12,14,16,18,22);1H2/b20-19+;
InChIKeyBVOFDMRROPETAF-RZLHGTIFSA-N
XLogP-0.80
TPSA205.08 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.24
LogP ≤ 5-0.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[(8-oxo-7,9-dihydropurin-6-yl)diazenyl]-7,9-dihydropurin-8-one;hydrate?
The IUPAC name of 6-[(8-oxo-7,9-dihydropurin-6-yl)diazenyl]-7,9-dihydropurin-8-one;hydrate (CID 3045015) is 6-[(8-oxo-7,9-dihydropurin-6-yl)diazenyl]-7,9-dihydropurin-8-one;hydrate.
What is the SMILES notation for 6-[(8-oxo-7,9-dihydropurin-6-yl)diazenyl]-7,9-dihydropurin-8-one;hydrate?
The canonical SMILES for 6-[(8-oxo-7,9-dihydropurin-6-yl)diazenyl]-7,9-dihydropurin-8-one;hydrate is O.O=c1[nH]c2ncnc(/N=N/c3ncnc4[nH]c(=O)[nH]c34)c2[nH]1.
What is the InChIKey of 6-[(8-oxo-7,9-dihydropurin-6-yl)diazenyl]-7,9-dihydropurin-8-one;hydrate?
The InChIKey is BVOFDMRROPETAF-RZLHGTIFSA-N. The full InChI is InChI=1S/C10H6N10O2.H2O/c21-9-15-3-5(17-9)11-1-13-7(3)19-20-8-4-6(12-2-14-8)18-10(22)16-4;/h1-2H,(H2,11,13,15,17,21)(H2,12,14,16,18,22);1H2/b20-19+;.
What are the key properties of 6-[(8-oxo-7,9-dihydropurin-6-yl)diazenyl]-7,9-dihydropurin-8-one;hydrate?
6-[(8-oxo-7,9-dihydropurin-6-yl)diazenyl]-7,9-dihydropurin-8-one;hydrate has a molecular weight of 316.24 g/mol, XLogP of -0.80, 2 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(8-oxo-7,9-dihydropurin-6-yl)diazenyl]-7,9-dihydropurin-8-one;hydrate is sourced from PubChem (CID 3045015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).