[5-[6-(1H-benzimidazol-4-ylmethylsulfanyl)purin-9-yl]oxolan-2-yl]methanol

C18H18N6O2S — CID 90784243

IUPAC[5-[6-(1H-benzimidazol-4-ylmethylsulfanyl)purin-9-yl]oxolan-2-yl]methanol
SMILESOCC1CCC(n2cnc3c(SCc4cccc5[nH]cnc45)ncnc32)O1
InChIInChI=1S/C18H18N6O2S/c25-6-12-4-5-14(26-12)24-10-23-16-17(24)21-9-22-18(16)27-7-11-2-1-3-13-15(11)20-8-19-13/h1-3,8-10,12,14,25H,4-7H2,(H,19,20)
InChIKeyBGKJTZULENRKOI-UHFFFAOYSA-N
MW382.45 g/mol
LogP2.66
Rot. Bonds5

About [5-[6-(1H-benzimidazol-4-ylmethylsulfanyl)purin-9-yl]oxolan-2-yl]methanol

[5-[6-(1H-benzimidazol-4-ylmethylsulfanyl)purin-9-yl]oxolan-2-yl]methanol (PubChem CID 90784243) has the molecular formula C18H18N6O2S and a molecular weight of 382.45 g/mol. Its IUPAC name is [5-[6-(1H-benzimidazol-4-ylmethylsulfanyl)purin-9-yl]oxolan-2-yl]methanol.

Molecular Properties

Compound Name[5-[6-(1H-benzimidazol-4-ylmethylsulfanyl)purin-9-yl]oxolan-2-yl]methanol
PubChem CID90784243
Molecular FormulaC18H18N6O2S
Molecular Weight382.45 g/mol
Exact Mass382.12
IUPAC Name[5-[6-(1H-benzimidazol-4-ylmethylsulfanyl)purin-9-yl]oxolan-2-yl]methanol
SMILESOCC1CCC(n2cnc3c(SCc4cccc5[nH]cnc45)ncnc32)O1
InChIInChI=1S/C18H18N6O2S/c25-6-12-4-5-14(26-12)24-10-23-16-17(24)21-9-22-18(16)27-7-11-2-1-3-13-15(11)20-8-19-13/h1-3,8-10,12,14,25H,4-7H2,(H,19,20)
InChIKeyBGKJTZULENRKOI-UHFFFAOYSA-N
XLogP2.66
TPSA101.74 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.45
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

9-[(2S)-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 137132957
[(5R)-5-(6-aminopurin-9-yl)oxolan-2-yl]methanol
CID 135258304
[(2S,5S)-5-(6-fluoropurin-9-yl)oxolan-2-yl]methanol
CID 67868000
[(2S,5R)-5-(6-hydrazinylpurin-9-yl)oxolan-2-yl]methanol
CID 135258315
[(2R,5R)-5-[6-(cyclohexylamino)purin-9-yl]oxolan-2-yl]methanol
CID 54592375
[(2S,5R)-5-(6-nitrosopurin-9-yl)oxolan-2-yl]methanol
CID 57107632
acetylene;[5-(6-aminopurin-9-yl)oxolan-2-yl]methanol;methanol
CID 165130368
[5-[6-(diethylamino)purin-9-yl]oxolan-2-yl]methanol
CID 71339758
[(5R)-5-[6-(benzylamino)purin-9-yl]oxolan-2-yl]methanol
CID 142470459
[5-[6-(prop-2-ynylamino)purin-9-yl]oxolan-2-yl]methanol
CID 142808553
9-[5-(hydroxymethyl)oxolan-2-yl]-3H-purine-6-thione
CID 14654356
[5-[6-[(2-methyl-2-phenylpropyl)amino]purin-9-yl]oxolan-2-yl]methanol
CID 123399954

Frequently Asked Questions

What is the IUPAC name of [5-[6-(1H-benzimidazol-4-ylmethylsulfanyl)purin-9-yl]oxolan-2-yl]methanol?
The IUPAC name of [5-[6-(1H-benzimidazol-4-ylmethylsulfanyl)purin-9-yl]oxolan-2-yl]methanol (CID 90784243) is [5-[6-(1H-benzimidazol-4-ylmethylsulfanyl)purin-9-yl]oxolan-2-yl]methanol.
What is the SMILES notation for [5-[6-(1H-benzimidazol-4-ylmethylsulfanyl)purin-9-yl]oxolan-2-yl]methanol?
The canonical SMILES for [5-[6-(1H-benzimidazol-4-ylmethylsulfanyl)purin-9-yl]oxolan-2-yl]methanol is OCC1CCC(n2cnc3c(SCc4cccc5[nH]cnc45)ncnc32)O1.
What is the InChIKey of [5-[6-(1H-benzimidazol-4-ylmethylsulfanyl)purin-9-yl]oxolan-2-yl]methanol?
The InChIKey is BGKJTZULENRKOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N6O2S/c25-6-12-4-5-14(26-12)24-10-23-16-17(24)21-9-22-18(16)27-7-11-2-1-3-13-15(11)20-8-19-13/h1-3,8-10,12,14,25H,4-7H2,(H,19,20).
What are the key properties of [5-[6-(1H-benzimidazol-4-ylmethylsulfanyl)purin-9-yl]oxolan-2-yl]methanol?
[5-[6-(1H-benzimidazol-4-ylmethylsulfanyl)purin-9-yl]oxolan-2-yl]methanol has a molecular weight of 382.45 g/mol, XLogP of 2.66, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[6-(1H-benzimidazol-4-ylmethylsulfanyl)purin-9-yl]oxolan-2-yl]methanol is sourced from PubChem (CID 90784243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).