2-chloro-5-methylspiro[7H-purino[9,8-a]imidazole-8,4'-thiane] 1',1'-dioxide

C12H14ClN5O2S — CID 167163650

IUPAC2-chloro-5-methylspiro[7H-purino[9,8-a]imidazole-8,4'-thiane] 1',1'-dioxide
SMILESCN1C2=NCC3(CCS(=O)(=O)CC3)N2c2nc(Cl)ncc21
InChIInChI=1S/C12H14ClN5O2S/c1-17-8-6-14-10(13)16-9(8)18-11(17)15-7-12(18)2-4-21(19,20)5-3-12/h6H,2-5,7H2,1H3
InChIKeyFSWSDUAXLHVULB-UHFFFAOYSA-N
MW327.80 g/mol
LogP0.70
Rot. Bonds

About 2-chloro-5-methylspiro[7H-purino[9,8-a]imidazole-8,4'-thiane] 1',1'-dioxide

2-chloro-5-methylspiro[7H-purino[9,8-a]imidazole-8,4'-thiane] 1',1'-dioxide (PubChem CID 167163650) has the molecular formula C12H14ClN5O2S and a molecular weight of 327.80 g/mol. Its IUPAC name is 2-chloro-5-methylspiro[7H-purino[9,8-a]imidazole-8,4'-thiane] 1',1'-dioxide.

Molecular Properties

Compound Name2-chloro-5-methylspiro[7H-purino[9,8-a]imidazole-8,4'-thiane] 1',1'-dioxide
PubChem CID167163650
Molecular FormulaC12H14ClN5O2S
Molecular Weight327.80 g/mol
Exact Mass327.06
IUPAC Name2-chloro-5-methylspiro[7H-purino[9,8-a]imidazole-8,4'-thiane] 1',1'-dioxide
SMILESCN1C2=NCC3(CCS(=O)(=O)CC3)N2c2nc(Cl)ncc21
InChIInChI=1S/C12H14ClN5O2S/c1-17-8-6-14-10(13)16-9(8)18-11(17)15-7-12(18)2-4-21(19,20)5-3-12/h6H,2-5,7H2,1H3
InChIKeyFSWSDUAXLHVULB-UHFFFAOYSA-N
XLogP0.70
TPSA78.76 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.80
LogP ≤ 50.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-methylspiro[7H-purino[9,8-a]imidazole-8,4'-thiane] 1',1'-dioxide?
The IUPAC name of 2-chloro-5-methylspiro[7H-purino[9,8-a]imidazole-8,4'-thiane] 1',1'-dioxide (CID 167163650) is 2-chloro-5-methylspiro[7H-purino[9,8-a]imidazole-8,4'-thiane] 1',1'-dioxide.
What is the SMILES notation for 2-chloro-5-methylspiro[7H-purino[9,8-a]imidazole-8,4'-thiane] 1',1'-dioxide?
The canonical SMILES for 2-chloro-5-methylspiro[7H-purino[9,8-a]imidazole-8,4'-thiane] 1',1'-dioxide is CN1C2=NCC3(CCS(=O)(=O)CC3)N2c2nc(Cl)ncc21.
What is the InChIKey of 2-chloro-5-methylspiro[7H-purino[9,8-a]imidazole-8,4'-thiane] 1',1'-dioxide?
The InChIKey is FSWSDUAXLHVULB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN5O2S/c1-17-8-6-14-10(13)16-9(8)18-11(17)15-7-12(18)2-4-21(19,20)5-3-12/h6H,2-5,7H2,1H3.
What are the key properties of 2-chloro-5-methylspiro[7H-purino[9,8-a]imidazole-8,4'-thiane] 1',1'-dioxide?
2-chloro-5-methylspiro[7H-purino[9,8-a]imidazole-8,4'-thiane] 1',1'-dioxide has a molecular weight of 327.80 g/mol, XLogP of 0.70, 0 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-methylspiro[7H-purino[9,8-a]imidazole-8,4'-thiane] 1',1'-dioxide is sourced from PubChem (CID 167163650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).