6-hydroxy-1,3-dimethyl-5-(7H-purin-6-yliminomethyl)-2-sulfanylidenepyrimidin-4-one

C12H11N7O2S — CID 137123939

IUPAC6-hydroxy-1,3-dimethyl-5-(7H-purin-6-yliminomethyl)-2-sulfanylidenepyrimidin-4-one
SMILESCn1c(O)c(/C=N/c2ncnc3nc[nH]c23)c(=O)n(C)c1=S
InChIInChI=1S/C12H11N7O2S/c1-18-10(20)6(11(21)19(2)12(18)22)3-13-8-7-9(15-4-14-7)17-5-16-8/h3-5,20H,1-2H3,(H,14,15,16,17)/b13-3+
InChIKeyIQODGJIFJDGJBE-QLKAYGNNSA-N
MW317.33 g/mol
LogP0.58
Rot. Bonds2

About 6-hydroxy-1,3-dimethyl-5-(7H-purin-6-yliminomethyl)-2-sulfanylidenepyrimidin-4-one

6-hydroxy-1,3-dimethyl-5-(7H-purin-6-yliminomethyl)-2-sulfanylidenepyrimidin-4-one (PubChem CID 137123939) has the molecular formula C12H11N7O2S and a molecular weight of 317.33 g/mol. Its IUPAC name is 6-hydroxy-1,3-dimethyl-5-(7H-purin-6-yliminomethyl)-2-sulfanylidenepyrimidin-4-one.

Molecular Properties

Compound Name6-hydroxy-1,3-dimethyl-5-(7H-purin-6-yliminomethyl)-2-sulfanylidenepyrimidin-4-one
PubChem CID137123939
Molecular FormulaC12H11N7O2S
Molecular Weight317.33 g/mol
Exact Mass317.07
IUPAC Name6-hydroxy-1,3-dimethyl-5-(7H-purin-6-yliminomethyl)-2-sulfanylidenepyrimidin-4-one
SMILESCn1c(O)c(/C=N/c2ncnc3nc[nH]c23)c(=O)n(C)c1=S
InChIInChI=1S/C12H11N7O2S/c1-18-10(20)6(11(21)19(2)12(18)22)3-13-8-7-9(15-4-14-7)17-5-16-8/h3-5,20H,1-2H3,(H,14,15,16,17)/b13-3+
InChIKeyIQODGJIFJDGJBE-QLKAYGNNSA-N
XLogP0.58
TPSA113.98 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.33
LogP ≤ 50.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

6-hydroxy-1,3-dimethyl-5-(7H-purin-6-yliminomethyl)pyrimidine-2,4-dione
CID 1425165
(Z)-3-hydroxy-2-(7H-purin-6-yliminomethyl)prop-2-enal
CID 135538595
N-[(E)-(4-hydroxy-1,3-dimethyl-6-oxo-2-sulfanylidenepyrimidin-5-yl)methylideneamino]benzamide
CID 135432776
6-chloro-7H-purine;propan-2-one
CID 87503855
(NE)-N-(7H-purin-6-ylmethylidene)hydroxylamine
CID 137012777
N,N-bis(trimethylsilyl)-7H-purin-6-amine
CID 19910051
6-chloro-7H-purine
CID 53349102
6-chloro-7H-purine
CID 5359277
methanol;7H-purin-6-amine
CID 67194832
(3aR,6aS)-2-methyl-5-(7H-purin-6-yl)-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione;formic acid
CID 154910539
6-fluoro-2-[C-methyl-N-(7H-purin-6-yl)carbonimidoyl]-3-phenylquinazolin-4-one
CID 166475293
5-tert-butyl-2-(7H-purin-6-yl)-1H-pyrazol-3-one
CID 66022951

Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-1,3-dimethyl-5-(7H-purin-6-yliminomethyl)-2-sulfanylidenepyrimidin-4-one?
The IUPAC name of 6-hydroxy-1,3-dimethyl-5-(7H-purin-6-yliminomethyl)-2-sulfanylidenepyrimidin-4-one (CID 137123939) is 6-hydroxy-1,3-dimethyl-5-(7H-purin-6-yliminomethyl)-2-sulfanylidenepyrimidin-4-one.
What is the SMILES notation for 6-hydroxy-1,3-dimethyl-5-(7H-purin-6-yliminomethyl)-2-sulfanylidenepyrimidin-4-one?
The canonical SMILES for 6-hydroxy-1,3-dimethyl-5-(7H-purin-6-yliminomethyl)-2-sulfanylidenepyrimidin-4-one is Cn1c(O)c(/C=N/c2ncnc3nc[nH]c23)c(=O)n(C)c1=S.
What is the InChIKey of 6-hydroxy-1,3-dimethyl-5-(7H-purin-6-yliminomethyl)-2-sulfanylidenepyrimidin-4-one?
The InChIKey is IQODGJIFJDGJBE-QLKAYGNNSA-N. The full InChI is InChI=1S/C12H11N7O2S/c1-18-10(20)6(11(21)19(2)12(18)22)3-13-8-7-9(15-4-14-7)17-5-16-8/h3-5,20H,1-2H3,(H,14,15,16,17)/b13-3+.
What are the key properties of 6-hydroxy-1,3-dimethyl-5-(7H-purin-6-yliminomethyl)-2-sulfanylidenepyrimidin-4-one?
6-hydroxy-1,3-dimethyl-5-(7H-purin-6-yliminomethyl)-2-sulfanylidenepyrimidin-4-one has a molecular weight of 317.33 g/mol, XLogP of 0.58, 2 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-1,3-dimethyl-5-(7H-purin-6-yliminomethyl)-2-sulfanylidenepyrimidin-4-one is sourced from PubChem (CID 137123939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).