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

C12H14ClN5S — CID 167163649

IUPAC2-chloro-5-methylspiro[7H-purino[9,8-a]imidazole-8,4'-thiane]
SMILESCN1C2=NCC3(CCSCC3)N2c2nc(Cl)ncc21
InChIInChI=1S/C12H14ClN5S/c1-17-8-6-14-10(13)16-9(8)18-11(17)15-7-12(18)2-4-19-5-3-12/h6H,2-5,7H2,1H3
InChIKeyUVMWKVMGYTXXND-UHFFFAOYSA-N
MW295.80 g/mol
LogP2.02
Rot. Bonds

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

2-chloro-5-methylspiro[7H-purino[9,8-a]imidazole-8,4'-thiane] (PubChem CID 167163649) has the molecular formula C12H14ClN5S and a molecular weight of 295.80 g/mol. Its IUPAC name is 2-chloro-5-methylspiro[7H-purino[9,8-a]imidazole-8,4'-thiane].

Molecular Properties

Compound Name2-chloro-5-methylspiro[7H-purino[9,8-a]imidazole-8,4'-thiane]
PubChem CID167163649
Molecular FormulaC12H14ClN5S
Molecular Weight295.80 g/mol
Exact Mass295.07
IUPAC Name2-chloro-5-methylspiro[7H-purino[9,8-a]imidazole-8,4'-thiane]
SMILESCN1C2=NCC3(CCSCC3)N2c2nc(Cl)ncc21
InChIInChI=1S/C12H14ClN5S/c1-17-8-6-14-10(13)16-9(8)18-11(17)15-7-12(18)2-4-19-5-3-12/h6H,2-5,7H2,1H3
InChIKeyUVMWKVMGYTXXND-UHFFFAOYSA-N
XLogP2.02
TPSA44.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.80
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-chloro-4',4'-difluoro-5-methylspiro[7H-purino[9,8-a]imidazole-8,1'-cyclohexane]
CID 164568770
(6aS)-2-chloro-6a-ethyl-5-methyl-6,7,8,9-tetrahydropyrrolo[2,1-h]pteridine
CID 141302831
2-Chloro-9-(1,1-dihydroxythian-4-yl)-7-methylpurin-8-one
CID 156437617
2-Chloro-7-methyl-9-(thian-4-yl)purin-8-one
CID 162680326
2-chloro-5-methylspiro[7H-purino[9,8-a]imidazole-8,1'-cyclohexane]
CID 164568795
4-(2-chloro-8-sulfanylidene-7H-purin-9-yl)thiane-4-carbonitrile
CID 167163596
4-[(5-Amino-2-chloropyrimidin-4-yl)amino]thiane-4-carbonitrile
CID 167163597
2-chloro-5-methylspiro[7H-purino[9,8-a]imidazole-8,4'-thiane] 1',1'-dioxide
CID 167163650
4-(2-Chloro-8-sulfanyl-7,8-dihydropurin-9-yl)thiane-4-carbonitrile
CID 170430943
2-chloro-5-methyl-1-oxidospiro[7H-purino[9,8-a]imidazol-1-ium-8,4'-thiane] 1'-oxide
CID 171051463
2-Chloro-7-methyl-9-(1-oxothian-4-yl)purin-8-one
CID 175370499
2-chloro-4-N-methyl-4-N-(thiolan-3-yl)pyrimidine-4,5-diamine
CID 108134035

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-methylspiro[7H-purino[9,8-a]imidazole-8,4'-thiane]?
The IUPAC name of 2-chloro-5-methylspiro[7H-purino[9,8-a]imidazole-8,4'-thiane] (CID 167163649) is 2-chloro-5-methylspiro[7H-purino[9,8-a]imidazole-8,4'-thiane].
What is the SMILES notation for 2-chloro-5-methylspiro[7H-purino[9,8-a]imidazole-8,4'-thiane]?
The canonical SMILES for 2-chloro-5-methylspiro[7H-purino[9,8-a]imidazole-8,4'-thiane] is CN1C2=NCC3(CCSCC3)N2c2nc(Cl)ncc21.
What is the InChIKey of 2-chloro-5-methylspiro[7H-purino[9,8-a]imidazole-8,4'-thiane]?
The InChIKey is UVMWKVMGYTXXND-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN5S/c1-17-8-6-14-10(13)16-9(8)18-11(17)15-7-12(18)2-4-19-5-3-12/h6H,2-5,7H2,1H3.
What are the key properties of 2-chloro-5-methylspiro[7H-purino[9,8-a]imidazole-8,4'-thiane]?
2-chloro-5-methylspiro[7H-purino[9,8-a]imidazole-8,4'-thiane] has a molecular weight of 295.80 g/mol, XLogP of 2.02, 0 rotatable bonds, 0 hydrogen bond donors, and 6 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] is sourced from PubChem (CID 167163649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).