1-[(2S,5S)-5-(hydroxymethyl)oxolan-2-yl]benzimidazole-4,6-diol

C12H14N2O4 — CID 54267379

IUPAC1-[(2S,5S)-5-(hydroxymethyl)oxolan-2-yl]benzimidazole-4,6-diol
SMILESOC[C@@H]1CC[C@@H](n2cnc3c(O)cc(O)cc32)O1
InChIInChI=1S/C12H14N2O4/c15-5-8-1-2-11(18-8)14-6-13-12-9(14)3-7(16)4-10(12)17/h3-4,6,8,11,15-17H,1-2,5H2/t8-,11-/m0/s1
InChIKeyRHSBHKMELLLDFO-KWQFWETISA-N
MW250.25 g/mol
LogP1.12
Rot. Bonds2

About 1-[(2S,5S)-5-(hydroxymethyl)oxolan-2-yl]benzimidazole-4,6-diol

1-[(2S,5S)-5-(hydroxymethyl)oxolan-2-yl]benzimidazole-4,6-diol (PubChem CID 54267379) has the molecular formula C12H14N2O4 and a molecular weight of 250.25 g/mol. Its IUPAC name is 1-[(2S,5S)-5-(hydroxymethyl)oxolan-2-yl]benzimidazole-4,6-diol.

Molecular Properties

Compound Name1-[(2S,5S)-5-(hydroxymethyl)oxolan-2-yl]benzimidazole-4,6-diol
PubChem CID54267379
Molecular FormulaC12H14N2O4
Molecular Weight250.25 g/mol
Exact Mass250.10
IUPAC Name1-[(2S,5S)-5-(hydroxymethyl)oxolan-2-yl]benzimidazole-4,6-diol
SMILESOC[C@@H]1CC[C@@H](n2cnc3c(O)cc(O)cc32)O1
InChIInChI=1S/C12H14N2O4/c15-5-8-1-2-11(18-8)14-6-13-12-9(14)3-7(16)4-10(12)17/h3-4,6,8,11,15-17H,1-2,5H2/t8-,11-/m0/s1
InChIKeyRHSBHKMELLLDFO-KWQFWETISA-N
XLogP1.12
TPSA87.74 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.25
LogP ≤ 51.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

[(2S,5S)-5-(4,6-diaminoimidazo[4,5-c]pyridin-1-yl)oxolan-2-yl]methanol
CID 54315484
[5-(4-aminoimidazo[4,5-c]pyridin-1-yl)oxolan-2-yl]methanol
CID 14630171
3-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-6H-imidazo[4,5-d]pyridazin-7-one
CID 10037092
[(2S,5R)-5-(4-methylimidazo[4,5-c]pyridin-1-yl)oxolan-2-yl]methanol
CID 67781518
[(2S,5S)-5-(6-fluoropurin-9-yl)oxolan-2-yl]methanol
CID 67868000
[(5R)-5-(6-aminopurin-9-yl)oxolan-2-yl]methanol
CID 135258304
[(2S,5R)-5-(6-hydrazinylpurin-9-yl)oxolan-2-yl]methanol
CID 135258315
9-[5-(hydroxymethyl)oxolan-2-yl]-3H-purine-6-thione
CID 14654356
9-[(2S)-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 137132957
[(2S)-5-(6-amino-2-fluoropurin-9-yl)oxolan-2-yl]methanol
CID 153392880
[(2S)-5-(6-amino-2-methylpurin-9-yl)oxolan-2-yl]methanol
CID 143654262
[(2S,5R)-5-(6-nitrosopurin-9-yl)oxolan-2-yl]methanol
CID 57107632

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,5S)-5-(hydroxymethyl)oxolan-2-yl]benzimidazole-4,6-diol?
The IUPAC name of 1-[(2S,5S)-5-(hydroxymethyl)oxolan-2-yl]benzimidazole-4,6-diol (CID 54267379) is 1-[(2S,5S)-5-(hydroxymethyl)oxolan-2-yl]benzimidazole-4,6-diol.
What is the SMILES notation for 1-[(2S,5S)-5-(hydroxymethyl)oxolan-2-yl]benzimidazole-4,6-diol?
The canonical SMILES for 1-[(2S,5S)-5-(hydroxymethyl)oxolan-2-yl]benzimidazole-4,6-diol is OC[C@@H]1CC[C@@H](n2cnc3c(O)cc(O)cc32)O1.
What is the InChIKey of 1-[(2S,5S)-5-(hydroxymethyl)oxolan-2-yl]benzimidazole-4,6-diol?
The InChIKey is RHSBHKMELLLDFO-KWQFWETISA-N. The full InChI is InChI=1S/C12H14N2O4/c15-5-8-1-2-11(18-8)14-6-13-12-9(14)3-7(16)4-10(12)17/h3-4,6,8,11,15-17H,1-2,5H2/t8-,11-/m0/s1.
What are the key properties of 1-[(2S,5S)-5-(hydroxymethyl)oxolan-2-yl]benzimidazole-4,6-diol?
1-[(2S,5S)-5-(hydroxymethyl)oxolan-2-yl]benzimidazole-4,6-diol has a molecular weight of 250.25 g/mol, XLogP of 1.12, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,5S)-5-(hydroxymethyl)oxolan-2-yl]benzimidazole-4,6-diol is sourced from PubChem (CID 54267379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).