(2R,3S,4R,5R)-2-(hydroxymethyl)-5-(6-iodo-1H-benzimidazol-2-yl)oxolane-3,4-diol

C12H13IN2O4 — CID 10904882

IUPAC(2R,3S,4R,5R)-2-(hydroxymethyl)-5-(6-iodo-1H-benzimidazol-2-yl)oxolane-3,4-diol
SMILESOC[C@H]1O[C@H](c2nc3ccc(I)cc3[nH]2)[C@H](O)[C@@H]1O
InChIInChI=1S/C12H13IN2O4/c13-5-1-2-6-7(3-5)15-12(14-6)11-10(18)9(17)8(4-16)19-11/h1-3,8-11,16-18H,4H2,(H,14,15)/t8-,9-,10-,11+/m1/s1
InChIKeyOYZPLNQEDHULEF-DBIOUOCHSA-N
MW376.15 g/mol
LogP0.32
Rot. Bonds2

About (2R,3S,4R,5R)-2-(hydroxymethyl)-5-(6-iodo-1H-benzimidazol-2-yl)oxolane-3,4-diol

(2R,3S,4R,5R)-2-(hydroxymethyl)-5-(6-iodo-1H-benzimidazol-2-yl)oxolane-3,4-diol (PubChem CID 10904882) has the molecular formula C12H13IN2O4 and a molecular weight of 376.15 g/mol. Its IUPAC name is (2R,3S,4R,5R)-2-(hydroxymethyl)-5-(6-iodo-1H-benzimidazol-2-yl)oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3S,4R,5R)-2-(hydroxymethyl)-5-(6-iodo-1H-benzimidazol-2-yl)oxolane-3,4-diol
PubChem CID10904882
Molecular FormulaC12H13IN2O4
Molecular Weight376.15 g/mol
Exact Mass375.99
IUPAC Name(2R,3S,4R,5R)-2-(hydroxymethyl)-5-(6-iodo-1H-benzimidazol-2-yl)oxolane-3,4-diol
SMILESOC[C@H]1O[C@H](c2nc3ccc(I)cc3[nH]2)[C@H](O)[C@@H]1O
InChIInChI=1S/C12H13IN2O4/c13-5-1-2-6-7(3-5)15-12(14-6)11-10(18)9(17)8(4-16)19-11/h1-3,8-11,16-18H,4H2,(H,14,15)/t8-,9-,10-,11+/m1/s1
InChIKeyOYZPLNQEDHULEF-DBIOUOCHSA-N
XLogP0.32
TPSA98.60 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.15
LogP ≤ 50.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S,3R,4R,5S,6R)-2-(6-fluoro-1H-benzimidazol-2-yl)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 72724263
(2S,3R,4R,5S,6R)-2-(6-chloro-1H-benzimidazol-2-yl)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 72724264
(2R,3S,4R)-2-(hydroxymethyl)-5-(1H-indol-2-yl)oxolane-3,4-diol
CID 11736785
(2R,3S,4R)-2-(hydroxymethyl)-5-(2-iodo-3-pyridinyl)oxolane-3,4-diol
CID 91505027
4-amino-6-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-1,3,5-triazin-2-one
CID 135818715
(3R,4S,5R)-2-(5-amino-1H-imidazol-2-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 67171845
(2R,3S,4R)-2-(hydroxymethyl)-5-(2-iodo-4-pyridinyl)oxolane-3,4-diol
CID 90764255
(2S,3R,4R,5S)-2-(hydroxymethyl)-5-(2,5,6-trichloro-1H-benzimidazol-4-yl)oxolane-3,4-diol
CID 67566039
(2S,3R,4R,5S,6R)-2-(1H-benzimidazol-2-ylmethyl)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 10589864
8-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1,7-dihydropurin-6-one
CID 173317986
3-[(2S,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-methyl-1H-1,8-naphthyridine-2-thione
CID 118005077
2-(1H-benzimidazol-2-ylsulfanyl)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 18884451

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5R)-2-(hydroxymethyl)-5-(6-iodo-1H-benzimidazol-2-yl)oxolane-3,4-diol?
The IUPAC name of (2R,3S,4R,5R)-2-(hydroxymethyl)-5-(6-iodo-1H-benzimidazol-2-yl)oxolane-3,4-diol (CID 10904882) is (2R,3S,4R,5R)-2-(hydroxymethyl)-5-(6-iodo-1H-benzimidazol-2-yl)oxolane-3,4-diol.
What is the SMILES notation for (2R,3S,4R,5R)-2-(hydroxymethyl)-5-(6-iodo-1H-benzimidazol-2-yl)oxolane-3,4-diol?
The canonical SMILES for (2R,3S,4R,5R)-2-(hydroxymethyl)-5-(6-iodo-1H-benzimidazol-2-yl)oxolane-3,4-diol is OC[C@H]1O[C@H](c2nc3ccc(I)cc3[nH]2)[C@H](O)[C@@H]1O.
What is the InChIKey of (2R,3S,4R,5R)-2-(hydroxymethyl)-5-(6-iodo-1H-benzimidazol-2-yl)oxolane-3,4-diol?
The InChIKey is OYZPLNQEDHULEF-DBIOUOCHSA-N. The full InChI is InChI=1S/C12H13IN2O4/c13-5-1-2-6-7(3-5)15-12(14-6)11-10(18)9(17)8(4-16)19-11/h1-3,8-11,16-18H,4H2,(H,14,15)/t8-,9-,10-,11+/m1/s1.
What are the key properties of (2R,3S,4R,5R)-2-(hydroxymethyl)-5-(6-iodo-1H-benzimidazol-2-yl)oxolane-3,4-diol?
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-(6-iodo-1H-benzimidazol-2-yl)oxolane-3,4-diol has a molecular weight of 376.15 g/mol, XLogP of 0.32, 2 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5R)-2-(hydroxymethyl)-5-(6-iodo-1H-benzimidazol-2-yl)oxolane-3,4-diol is sourced from PubChem (CID 10904882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).