(2R,3S,4S,5R)-2-(4-aminobenzimidazol-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol

C12H15N3O4 — CID 5273524

IUPAC(2R,3S,4S,5R)-2-(4-aminobenzimidazol-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol
SMILESNc1cccc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O
InChIInChI=1S/C12H15N3O4/c13-6-2-1-3-7-9(6)14-5-15(7)12-11(18)10(17)8(4-16)19-12/h1-3,5,8,10-12,16-18H,4,13H2/t8-,10-,11+,12-/m1/s1
InChIKeyDFNBVHDKNMLJFQ-KXGXSXBTSA-N
MW265.27 g/mol
LogP-0.77
Rot. Bonds2

About (2R,3S,4S,5R)-2-(4-aminobenzimidazol-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol

(2R,3S,4S,5R)-2-(4-aminobenzimidazol-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol (PubChem CID 5273524) has the molecular formula C12H15N3O4 and a molecular weight of 265.27 g/mol. Its IUPAC name is (2R,3S,4S,5R)-2-(4-aminobenzimidazol-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3S,4S,5R)-2-(4-aminobenzimidazol-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol
PubChem CID5273524
Molecular FormulaC12H15N3O4
Molecular Weight265.27 g/mol
Exact Mass265.11
IUPAC Name(2R,3S,4S,5R)-2-(4-aminobenzimidazol-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol
SMILESNc1cccc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O
InChIInChI=1S/C12H15N3O4/c13-6-2-1-3-7-9(6)14-5-15(7)12-11(18)10(17)8(4-16)19-12/h1-3,5,8,10-12,16-18H,4,13H2/t8-,10-,11+,12-/m1/s1
InChIKeyDFNBVHDKNMLJFQ-KXGXSXBTSA-N
XLogP-0.77
TPSA113.76 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.27
LogP ≤ 5-0.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2R,4R,5S)-2-(4-aminobenzimidazol-1-yl)-5-(methylsulfanylmethyl)oxolane-3,4-diol
CID 59055045
(2R,3S,4S,5S)-2-(4-aminoimidazo[4,5-c]pyridin-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 92852183
(2R,5R)-2-(6-amino-2-hydrazinylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 57128578
(3R,5R)-2-(6-amino-2-hydrazinylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 59408599
(4S,5R)-2-(6-amino-2-hydrazinylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 59760572
(2S,3R,4S,5R)-2-(4-amino-6-fluoroimidazo[4,5-c]pyridin-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 10107917
6-amino-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5H-imidazo[4,5-c]pyridin-4-one
CID 46874464
(2R,3R,4S,5R)-2-(6-(15N)azanylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 11129405
(2S)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 163837057
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 23279550
2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 191
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolane-3,4-diol
CID 123223819

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5R)-2-(4-aminobenzimidazol-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol?
The IUPAC name of (2R,3S,4S,5R)-2-(4-aminobenzimidazol-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol (CID 5273524) is (2R,3S,4S,5R)-2-(4-aminobenzimidazol-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol.
What is the SMILES notation for (2R,3S,4S,5R)-2-(4-aminobenzimidazol-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol?
The canonical SMILES for (2R,3S,4S,5R)-2-(4-aminobenzimidazol-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol is Nc1cccc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O.
What is the InChIKey of (2R,3S,4S,5R)-2-(4-aminobenzimidazol-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol?
The InChIKey is DFNBVHDKNMLJFQ-KXGXSXBTSA-N. The full InChI is InChI=1S/C12H15N3O4/c13-6-2-1-3-7-9(6)14-5-15(7)12-11(18)10(17)8(4-16)19-12/h1-3,5,8,10-12,16-18H,4,13H2/t8-,10-,11+,12-/m1/s1.
What are the key properties of (2R,3S,4S,5R)-2-(4-aminobenzimidazol-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol?
(2R,3S,4S,5R)-2-(4-aminobenzimidazol-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol has a molecular weight of 265.27 g/mol, XLogP of -0.77, 2 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,5R)-2-(4-aminobenzimidazol-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 5273524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).