9-(6-oxo-2-sulfanylidene-3H-purin-9-yl)-2-sulfanylidene-3H-purin-6-one

C10H6N8O2S2 — CID 57006875

IUPAC9-(6-oxo-2-sulfanylidene-3H-purin-9-yl)-2-sulfanylidene-3H-purin-6-one
SMILESO=c1[nH]c(=S)[nH]c2c1ncn2-n1cnc2c(=O)[nH]c(=S)[nH]c21
InChIInChI=1S/C10H6N8O2S2/c19-7-3-5(13-9(21)15-7)17(1-11-3)18-2-12-4-6(18)14-10(22)16-8(4)20/h1-2H,(H2,13,15,19,21)(H2,14,16,20,22)
InChIKeyFXRBRWMVQWWBPL-UHFFFAOYSA-N
MW334.35 g/mol
LogP0.19
Rot. Bonds1

About 9-(6-oxo-2-sulfanylidene-3H-purin-9-yl)-2-sulfanylidene-3H-purin-6-one

9-(6-oxo-2-sulfanylidene-3H-purin-9-yl)-2-sulfanylidene-3H-purin-6-one (PubChem CID 57006875) has the molecular formula C10H6N8O2S2 and a molecular weight of 334.35 g/mol. Its IUPAC name is 9-(6-oxo-2-sulfanylidene-3H-purin-9-yl)-2-sulfanylidene-3H-purin-6-one.

Molecular Properties

Compound Name9-(6-oxo-2-sulfanylidene-3H-purin-9-yl)-2-sulfanylidene-3H-purin-6-one
PubChem CID57006875
Molecular FormulaC10H6N8O2S2
Molecular Weight334.35 g/mol
Exact Mass334.01
IUPAC Name9-(6-oxo-2-sulfanylidene-3H-purin-9-yl)-2-sulfanylidene-3H-purin-6-one
SMILESO=c1[nH]c(=S)[nH]c2c1ncn2-n1cnc2c(=O)[nH]c(=S)[nH]c21
InChIInChI=1S/C10H6N8O2S2/c19-7-3-5(13-9(21)15-7)17(1-11-3)18-2-12-4-6(18)14-10(22)16-8(4)20/h1-2H,(H2,13,15,19,21)(H2,14,16,20,22)
InChIKeyFXRBRWMVQWWBPL-UHFFFAOYSA-N
XLogP0.19
TPSA132.94 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.35
LogP ≤ 50.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

9-(2,6-dioxo-3H-purin-9-yl)-3H-purine-2,6-dione
CID 57111364
1-methyl-9-(3-methyl-2,6-dioxopurin-9-yl)-3H-purine-2,6-dione
CID 57319237
2-amino-9-(2-amino-6-sulfanylidene-3H-purin-9-yl)-1H-purin-6-one
CID 135980838
2-Amino-9-(6-oxo-1H-purin-9-yl)-1H-purin-6-one
CID 136010311
9-(6-Oxo-1H-purin-9-yl)-3H-purine-2,6-dione
CID 136027451
5-amino-3-(6-sulfanylidene-3H-purin-9-yl)-6H-triazolo[4,5-d]pyrimidin-7-one
CID 136115446
9-(2-amino-6-oxo-1H-purin-9-yl)-3H-purine-2,6-dione
CID 136134158
2-amino-9-(2-amino-6-oxo-1H-purin-9-yl)-1H-purin-6-one
CID 136146273
2-amino-9-(2-amino-6-oxo-1H-purin-9-yl)-1,7-dihydropurine-6,8-dione
CID 136611109
3-methyl-9-(6-oxo-2-sulfanylidene-3H-purin-9-yl)purine-2,6-dione
CID 91003226
9-(1,7-Dimethyl-2,6-dioxo-3,8-dihydropurin-9-yl)-3-methylpurine-2,6-dione
CID 91509204
2-amino-9-(2-amino-6-oxo-1H-purin-9-yl)-8-bromo-1H-purin-6-one
CID 136632174

Frequently Asked Questions

What is the IUPAC name of 9-(6-oxo-2-sulfanylidene-3H-purin-9-yl)-2-sulfanylidene-3H-purin-6-one?
The IUPAC name of 9-(6-oxo-2-sulfanylidene-3H-purin-9-yl)-2-sulfanylidene-3H-purin-6-one (CID 57006875) is 9-(6-oxo-2-sulfanylidene-3H-purin-9-yl)-2-sulfanylidene-3H-purin-6-one.
What is the SMILES notation for 9-(6-oxo-2-sulfanylidene-3H-purin-9-yl)-2-sulfanylidene-3H-purin-6-one?
The canonical SMILES for 9-(6-oxo-2-sulfanylidene-3H-purin-9-yl)-2-sulfanylidene-3H-purin-6-one is O=c1[nH]c(=S)[nH]c2c1ncn2-n1cnc2c(=O)[nH]c(=S)[nH]c21.
What is the InChIKey of 9-(6-oxo-2-sulfanylidene-3H-purin-9-yl)-2-sulfanylidene-3H-purin-6-one?
The InChIKey is FXRBRWMVQWWBPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6N8O2S2/c19-7-3-5(13-9(21)15-7)17(1-11-3)18-2-12-4-6(18)14-10(22)16-8(4)20/h1-2H,(H2,13,15,19,21)(H2,14,16,20,22).
What are the key properties of 9-(6-oxo-2-sulfanylidene-3H-purin-9-yl)-2-sulfanylidene-3H-purin-6-one?
9-(6-oxo-2-sulfanylidene-3H-purin-9-yl)-2-sulfanylidene-3H-purin-6-one has a molecular weight of 334.35 g/mol, XLogP of 0.19, 1 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(6-oxo-2-sulfanylidene-3H-purin-9-yl)-2-sulfanylidene-3H-purin-6-one is sourced from PubChem (CID 57006875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).