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

C13H17N3O3S — CID 59055045

IUPAC(2R,4R,5S)-2-(4-aminobenzimidazol-1-yl)-5-(methylsulfanylmethyl)oxolane-3,4-diol
SMILESCSC[C@H]1O[C@@H](n2cnc3c(N)cccc32)C(O)[C@H]1O
InChIInChI=1S/C13H17N3O3S/c1-20-5-9-11(17)12(18)13(19-9)16-6-15-10-7(14)3-2-4-8(10)16/h2-4,6,9,11-13,17-18H,5,14H2,1H3/t9-,11+,12?,13-/m1/s1
InChIKeyXMHOXSQZCCUILU-YJHHQHARSA-N
MW295.36 g/mol
LogP0.60
Rot. Bonds3

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

(2R,4R,5S)-2-(4-aminobenzimidazol-1-yl)-5-(methylsulfanylmethyl)oxolane-3,4-diol (PubChem CID 59055045) has the molecular formula C13H17N3O3S and a molecular weight of 295.36 g/mol. Its IUPAC name is (2R,4R,5S)-2-(4-aminobenzimidazol-1-yl)-5-(methylsulfanylmethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,4R,5S)-2-(4-aminobenzimidazol-1-yl)-5-(methylsulfanylmethyl)oxolane-3,4-diol
PubChem CID59055045
Molecular FormulaC13H17N3O3S
Molecular Weight295.36 g/mol
Exact Mass295.10
IUPAC Name(2R,4R,5S)-2-(4-aminobenzimidazol-1-yl)-5-(methylsulfanylmethyl)oxolane-3,4-diol
SMILESCSC[C@H]1O[C@@H](n2cnc3c(N)cccc32)C(O)[C@H]1O
InChIInChI=1S/C13H17N3O3S/c1-20-5-9-11(17)12(18)13(19-9)16-6-15-10-7(14)3-2-4-8(10)16/h2-4,6,9,11-13,17-18H,5,14H2,1H3/t9-,11+,12?,13-/m1/s1
InChIKeyXMHOXSQZCCUILU-YJHHQHARSA-N
XLogP0.60
TPSA93.53 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.36
LogP ≤ 50.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2R,3S,4S,5R)-2-(4-aminobenzimidazol-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 5273524
(2R,3S,5S)-2-(7-aminoimidazo[4,5-b]pyridin-3-yl)-5-(methylsulfanylmethyl)oxolane-3,4-diol
CID 90321702
(2R,5S)-2-[6-amino-2-(1,2-diaminoethyl)purin-9-yl]-5-(methylsulfanylmethyl)oxolane-3,4-diol
CID 71009184
(2R,3R,4S,5S)-2-[6-(methylamino)purin-9-yl]-5-(methylsulfanylmethyl)oxolane-3,4-diol
CID 134229802
(2R,3S,4S,5S)-2-(4-aminoimidazo[4,5-c]pyridin-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 92852183
2-(7-aminoimidazo[4,5-b]pyridin-3-yl)-5-(2-methylpropylsulfanylmethyl)oxolane-3,4-diol
CID 13384766
(3aR,4R,6S,6aS)-4-(6-aminopurin-9-yl)-6-(methylsulfanylmethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-2-one;(2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-(methylsulfanylmethyl)oxolane-3,4-diol
CID 158692683
(2R,3R,4S,5S)-2-[6-amino-2-(cyclobutylmethoxy)purin-9-yl]-5-(methylsulfanylmethyl)oxolane-3,4-diol
CID 68936813
(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-2-(1-hydroxyethyl)-4-sulfanyloxolan-3-ol;(2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-(methylsulfanylmethyl)oxolane-3,4-diol
CID 159700299
2-[6-(cyclopentylamino)purin-9-yl]-5-(methylsulfanylmethyl)oxolane-3,4-diol
CID 14836036
2-(6-amino-2-hex-1-ynylpurin-9-yl)-5-(methylsulfanylmethyl)oxolane-3,4-diol
CID 22016781
2-(6-aminopurin-9-yl)-5-(indazol-1-ylmethylsulfanylmethyl)oxolane-3,4-diol
CID 134460145

Frequently Asked Questions

What is the IUPAC name of (2R,4R,5S)-2-(4-aminobenzimidazol-1-yl)-5-(methylsulfanylmethyl)oxolane-3,4-diol?
The IUPAC name of (2R,4R,5S)-2-(4-aminobenzimidazol-1-yl)-5-(methylsulfanylmethyl)oxolane-3,4-diol (CID 59055045) is (2R,4R,5S)-2-(4-aminobenzimidazol-1-yl)-5-(methylsulfanylmethyl)oxolane-3,4-diol.
What is the SMILES notation for (2R,4R,5S)-2-(4-aminobenzimidazol-1-yl)-5-(methylsulfanylmethyl)oxolane-3,4-diol?
The canonical SMILES for (2R,4R,5S)-2-(4-aminobenzimidazol-1-yl)-5-(methylsulfanylmethyl)oxolane-3,4-diol is CSC[C@H]1O[C@@H](n2cnc3c(N)cccc32)C(O)[C@H]1O.
What is the InChIKey of (2R,4R,5S)-2-(4-aminobenzimidazol-1-yl)-5-(methylsulfanylmethyl)oxolane-3,4-diol?
The InChIKey is XMHOXSQZCCUILU-YJHHQHARSA-N. The full InChI is InChI=1S/C13H17N3O3S/c1-20-5-9-11(17)12(18)13(19-9)16-6-15-10-7(14)3-2-4-8(10)16/h2-4,6,9,11-13,17-18H,5,14H2,1H3/t9-,11+,12?,13-/m1/s1.
What are the key properties of (2R,4R,5S)-2-(4-aminobenzimidazol-1-yl)-5-(methylsulfanylmethyl)oxolane-3,4-diol?
(2R,4R,5S)-2-(4-aminobenzimidazol-1-yl)-5-(methylsulfanylmethyl)oxolane-3,4-diol has a molecular weight of 295.36 g/mol, XLogP of 0.60, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R,5S)-2-(4-aminobenzimidazol-1-yl)-5-(methylsulfanylmethyl)oxolane-3,4-diol is sourced from PubChem (CID 59055045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).