2-chloro-5-methyl-1-oxidospiro[7H-purino[9,8-a]imidazol-1-ium-8,4'-thiane] 1'-oxide

C12H14ClN5O2S — CID 171051463

IUPAC2-chloro-5-methyl-1-oxidospiro[7H-purino[9,8-a]imidazol-1-ium-8,4'-thiane] 1'-oxide
SMILESCN1C2=NCC3(CCS(=O)CC3)N2c2c1cnc(Cl)[n+]2[O-]
InChIInChI=1S/C12H14ClN5O2S/c1-16-8-6-14-10(13)18(19)9(8)17-11(16)15-7-12(17)2-4-21(20)5-3-12/h6H,2-5,7H2,1H3
InChIKeyRDGFPUGZAXHBRC-UHFFFAOYSA-N
MW327.80 g/mol
LogP0.28
Rot. Bonds

About 2-chloro-5-methyl-1-oxidospiro[7H-purino[9,8-a]imidazol-1-ium-8,4'-thiane] 1'-oxide

2-chloro-5-methyl-1-oxidospiro[7H-purino[9,8-a]imidazol-1-ium-8,4'-thiane] 1'-oxide (PubChem CID 171051463) has the molecular formula C12H14ClN5O2S and a molecular weight of 327.80 g/mol. Its IUPAC name is 2-chloro-5-methyl-1-oxidospiro[7H-purino[9,8-a]imidazol-1-ium-8,4'-thiane] 1'-oxide.

Molecular Properties

Compound Name2-chloro-5-methyl-1-oxidospiro[7H-purino[9,8-a]imidazol-1-ium-8,4'-thiane] 1'-oxide
PubChem CID171051463
Molecular FormulaC12H14ClN5O2S
Molecular Weight327.80 g/mol
Exact Mass327.06
IUPAC Name2-chloro-5-methyl-1-oxidospiro[7H-purino[9,8-a]imidazol-1-ium-8,4'-thiane] 1'-oxide
SMILESCN1C2=NCC3(CCS(=O)CC3)N2c2c1cnc(Cl)[n+]2[O-]
InChIInChI=1S/C12H14ClN5O2S/c1-16-8-6-14-10(13)18(19)9(8)17-11(16)15-7-12(17)2-4-21(20)5-3-12/h6H,2-5,7H2,1H3
InChIKeyRDGFPUGZAXHBRC-UHFFFAOYSA-N
XLogP0.28
TPSA75.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.80
LogP ≤ 50.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 2-chloro-5-methyl-1-oxidospiro[7H-purino[9,8-a]imidazol-1-ium-8,4'-thiane] 1'-oxide with MolForge

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Related Compounds

2-chloro-5-methylspiro[7H-purino[9,8-a]imidazole-8,4'-thiane]
CID 167163649
2-chloro-5-methylspiro[7H-purino[9,8-a]imidazole-8,4'-thiane] 1',1'-dioxide
CID 167163650
2-Chloro-7-methyl-9-(1-oxothian-4-yl)purin-8-one
CID 175370499
2-(2,2-Diethyl-1-oxo-1,4-thiazinan-4-yl)-5-nitropyrimidin-4-amine
CID 133479544
2,2-Diethyl-4-(5-nitropyrimidin-2-yl)-1,4-thiazinane 1-oxide
CID 133479650

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-methyl-1-oxidospiro[7H-purino[9,8-a]imidazol-1-ium-8,4'-thiane] 1'-oxide?
The IUPAC name of 2-chloro-5-methyl-1-oxidospiro[7H-purino[9,8-a]imidazol-1-ium-8,4'-thiane] 1'-oxide (CID 171051463) is 2-chloro-5-methyl-1-oxidospiro[7H-purino[9,8-a]imidazol-1-ium-8,4'-thiane] 1'-oxide.
What is the SMILES notation for 2-chloro-5-methyl-1-oxidospiro[7H-purino[9,8-a]imidazol-1-ium-8,4'-thiane] 1'-oxide?
The canonical SMILES for 2-chloro-5-methyl-1-oxidospiro[7H-purino[9,8-a]imidazol-1-ium-8,4'-thiane] 1'-oxide is CN1C2=NCC3(CCS(=O)CC3)N2c2c1cnc(Cl)[n+]2[O-].
What is the InChIKey of 2-chloro-5-methyl-1-oxidospiro[7H-purino[9,8-a]imidazol-1-ium-8,4'-thiane] 1'-oxide?
The InChIKey is RDGFPUGZAXHBRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN5O2S/c1-16-8-6-14-10(13)18(19)9(8)17-11(16)15-7-12(17)2-4-21(20)5-3-12/h6H,2-5,7H2,1H3.
What are the key properties of 2-chloro-5-methyl-1-oxidospiro[7H-purino[9,8-a]imidazol-1-ium-8,4'-thiane] 1'-oxide?
2-chloro-5-methyl-1-oxidospiro[7H-purino[9,8-a]imidazol-1-ium-8,4'-thiane] 1'-oxide has a molecular weight of 327.80 g/mol, XLogP of 0.28, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-methyl-1-oxidospiro[7H-purino[9,8-a]imidazol-1-ium-8,4'-thiane] 1'-oxide is sourced from PubChem (CID 171051463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).