(3R,4R,5R)-2-(benzimidazol-1-yl)-3-ethynyl-5-(hydroxymethyl)oxolane-3,4-diol

C14H14N2O4 — CID 91000208

IUPAC(3R,4R,5R)-2-(benzimidazol-1-yl)-3-ethynyl-5-(hydroxymethyl)oxolane-3,4-diol
SMILESC#C[C@]1(O)C(n2cnc3ccccc32)O[C@H](CO)[C@H]1O
InChIInChI=1S/C14H14N2O4/c1-2-14(19)12(18)11(7-17)20-13(14)16-8-15-9-5-3-4-6-10(9)16/h1,3-6,8,11-13,17-19H,7H2/t11-,12-,13?,14-/m1/s1
InChIKeyZCMBMLCSAKROFU-MVWAYNQESA-N
MW274.28 g/mol
LogP-0.35
Rot. Bonds2

About (3R,4R,5R)-2-(benzimidazol-1-yl)-3-ethynyl-5-(hydroxymethyl)oxolane-3,4-diol

(3R,4R,5R)-2-(benzimidazol-1-yl)-3-ethynyl-5-(hydroxymethyl)oxolane-3,4-diol (PubChem CID 91000208) has the molecular formula C14H14N2O4 and a molecular weight of 274.28 g/mol. Its IUPAC name is (3R,4R,5R)-2-(benzimidazol-1-yl)-3-ethynyl-5-(hydroxymethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name(3R,4R,5R)-2-(benzimidazol-1-yl)-3-ethynyl-5-(hydroxymethyl)oxolane-3,4-diol
PubChem CID91000208
Molecular FormulaC14H14N2O4
Molecular Weight274.28 g/mol
Exact Mass274.10
IUPAC Name(3R,4R,5R)-2-(benzimidazol-1-yl)-3-ethynyl-5-(hydroxymethyl)oxolane-3,4-diol
SMILESC#C[C@]1(O)C(n2cnc3ccccc32)O[C@H](CO)[C@H]1O
InChIInChI=1S/C14H14N2O4/c1-2-14(19)12(18)11(7-17)20-13(14)16-8-15-9-5-3-4-6-10(9)16/h1,3-6,8,11-13,17-19H,7H2/t11-,12-,13?,14-/m1/s1
InChIKeyZCMBMLCSAKROFU-MVWAYNQESA-N
XLogP-0.35
TPSA87.74 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.28
LogP ≤ 5-0.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2R,3R,4R,5R)-2-(benzimidazol-1-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
CID 10264771
4-amino-1-[(3R)-3-ethynyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 155889313
1-[(2R,3R,5R)-3-ethynyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-sulfanylidenepyrimidin-2-one
CID 122453708
(2R,3R,4R,5R)-2-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-3-ethynyl-5-(hydroxymethyl)oxolane-3,4-diol
CID 90247979
[4-amino-7-[3-ethynyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]-pyrrolidin-1-ylmethanone
CID 75058910
(3R,4R,5R)-2-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-3-(2-deuterioethynyl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 164603133
1-[(2R,3R,4R,5R)-3-ethynyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3-diazinane-2,4-dione
CID 156589113
(2R,3R,4R,5R)-2-(4-amino-3-iodopyrrolo[2,3-b]pyridin-1-yl)-3-buta-1,3-diynyl-5-(hydroxymethyl)oxolane-3,4-diol
CID 88971199
2-amino-9-[(2R,5S)-3-ethynyl-3-hydroxy-4,5-bis(hydroxymethyl)oxolan-2-yl]-3H-purine-6-thione
CID 148727205
(2R,3R,4R,5R)-2-[2-amino-6-(benzylamino)purin-9-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
CID 46852790
2-amino-7-[(2R,4S,5R)-3-ethynyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-3H-pyrrolo[2,3-d]pyrimidin-4-one;2-amino-9-[(2R,4S,5R)-3-ethynyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purine-6-thione;2-amino-7-[(2R,4S,5R)-3-ethynyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one;(2R,4S,5R)-2-(2-aminopurin-9-yl)-3-ethynyl-5-(hydroxymethyl)oxolane-3,4-diol
CID 158623788
(2R,3R,4R,5R)-2-(4-amino-5-ethynylpyrrolo[2,3-d]pyrimidin-7-yl)-3-buta-1,3-diynyl-5-(hydroxymethyl)oxolane-3,4-diol
CID 24962648

Frequently Asked Questions

What is the IUPAC name of (3R,4R,5R)-2-(benzimidazol-1-yl)-3-ethynyl-5-(hydroxymethyl)oxolane-3,4-diol?
The IUPAC name of (3R,4R,5R)-2-(benzimidazol-1-yl)-3-ethynyl-5-(hydroxymethyl)oxolane-3,4-diol (CID 91000208) is (3R,4R,5R)-2-(benzimidazol-1-yl)-3-ethynyl-5-(hydroxymethyl)oxolane-3,4-diol.
What is the SMILES notation for (3R,4R,5R)-2-(benzimidazol-1-yl)-3-ethynyl-5-(hydroxymethyl)oxolane-3,4-diol?
The canonical SMILES for (3R,4R,5R)-2-(benzimidazol-1-yl)-3-ethynyl-5-(hydroxymethyl)oxolane-3,4-diol is C#C[C@]1(O)C(n2cnc3ccccc32)O[C@H](CO)[C@H]1O.
What is the InChIKey of (3R,4R,5R)-2-(benzimidazol-1-yl)-3-ethynyl-5-(hydroxymethyl)oxolane-3,4-diol?
The InChIKey is ZCMBMLCSAKROFU-MVWAYNQESA-N. The full InChI is InChI=1S/C14H14N2O4/c1-2-14(19)12(18)11(7-17)20-13(14)16-8-15-9-5-3-4-6-10(9)16/h1,3-6,8,11-13,17-19H,7H2/t11-,12-,13?,14-/m1/s1.
What are the key properties of (3R,4R,5R)-2-(benzimidazol-1-yl)-3-ethynyl-5-(hydroxymethyl)oxolane-3,4-diol?
(3R,4R,5R)-2-(benzimidazol-1-yl)-3-ethynyl-5-(hydroxymethyl)oxolane-3,4-diol has a molecular weight of 274.28 g/mol, XLogP of -0.35, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,5R)-2-(benzimidazol-1-yl)-3-ethynyl-5-(hydroxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 91000208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).