(1R,3R)-1-(5,6-difluoro-1H-benzimidazol-2-yl)-3-[(2R,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxypentane-1,2,4,5-tetrol

C24H34F2N2O15 — CID 118153851

IUPAC(1R,3R)-1-(5,6-difluoro-1H-benzimidazol-2-yl)-3-[(2R,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxypentane-1,2,4,5-tetrol
SMILESOCC(O)[C@@H](O[C@H]1OC(CO)[C@@H](O[C@H]2OC(CO)[C@@H](O)[C@H](O)C2O)[C@H](O)C1O)C(O)[C@H](O)c1nc2cc(F)c(F)cc2[nH]1
InChIInChI=1S/C24H34F2N2O15/c25-6-1-8-9(2-7(6)26)28-22(27-8)17(37)15(35)20(10(32)3-29)42-24-19(39)16(36)21(12(5-31)41-24)43-23-18(38)14(34)13(33)11(4-30)40-23/h1-2,10-21,23-24,29-39H,3-5H2,(H,27,28)/t10?,11?,12?,13-,14+,15?,16-,17+,18?,19?,20-,21-,23-,24-/m1/s1
InChIKeyVXECIXXWIXWDQD-JNCOBRICSA-N
MW628.53 g/mol
LogP-5.40
Rot. Bonds11

About (1R,3R)-1-(5,6-difluoro-1H-benzimidazol-2-yl)-3-[(2R,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxypentane-1,2,4,5-tetrol

(1R,3R)-1-(5,6-difluoro-1H-benzimidazol-2-yl)-3-[(2R,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxypentane-1,2,4,5-tetrol (PubChem CID 118153851) has the molecular formula C24H34F2N2O15 and a molecular weight of 628.53 g/mol. Its IUPAC name is (1R,3R)-1-(5,6-difluoro-1H-benzimidazol-2-yl)-3-[(2R,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxypentane-1,2,4,5-tetrol.

Molecular Properties

Compound Name(1R,3R)-1-(5,6-difluoro-1H-benzimidazol-2-yl)-3-[(2R,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxypentane-1,2,4,5-tetrol
PubChem CID118153851
Molecular FormulaC24H34F2N2O15
Molecular Weight628.53 g/mol
Exact Mass628.19
IUPAC Name(1R,3R)-1-(5,6-difluoro-1H-benzimidazol-2-yl)-3-[(2R,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxypentane-1,2,4,5-tetrol
SMILESOCC(O)[C@@H](O[C@H]1OC(CO)[C@@H](O[C@H]2OC(CO)[C@@H](O)[C@H](O)C2O)[C@H](O)C1O)C(O)[C@H](O)c1nc2cc(F)c(F)cc2[nH]1
InChIInChI=1S/C24H34F2N2O15/c25-6-1-8-9(2-7(6)26)28-22(27-8)17(37)15(35)20(10(32)3-29)42-24-19(39)16(36)21(12(5-31)41-24)43-23-18(38)14(34)13(33)11(4-30)40-23/h1-2,10-21,23-24,29-39H,3-5H2,(H,27,28)/t10?,11?,12?,13-,14+,15?,16-,17+,18?,19?,20-,21-,23-,24-/m1/s1
InChIKeyVXECIXXWIXWDQD-JNCOBRICSA-N
XLogP-5.40
TPSA288.13 Ų
H-Bond Donors12
H-Bond Acceptors16
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500628.53
LogP ≤ 5-5.40
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1016

Analyze (1R,3R)-1-(5,6-difluoro-1H-benzimidazol-2-yl)-3-[(2R,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxypentane-1,2,4,5-tetrol with MolForge

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Related Compounds

(2R,3S)-1-(5,6-difluoro-1H-benzimidazol-2-yl)-3-[(2R,3S,5S)-5-[(2R,3S,5S)-5-[(2R,3S,5S)-5-[(2R,3S,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentane-1,2,4,5-tetrol
CID 118153841
(2R,4R)-4-[(3S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(3S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyhexane-1,2,3,5,6-pentol
CID 118550304
(2S,3R,4R,5R)-4-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyhexane-1,2,3,5,6-pentol
CID 5288441
(2R,3R,4R,5S)-4-[(2R,3R,4R,5S,6R)-5-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexane-1,2,3,5,6-pentol
CID 91850851
(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol;(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol;(2S,3R,4R,5R)-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexane-1,2,3,5,6-pentol
CID 70678373
(2S,3S,4S,5S)-4-[(2S,3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyhexane-1,2,3,5-tetrol
CID 91847750
(2S,3R,4R,5R)-4-[(2R,3R,4R,5S,6R)-5-[(2R,3R,4R,5S,6R)-5-[(2R,3R,4S,5S,6R)-6-[[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexane-1,2,3,5,6-pentol
CID 91847251
(2S,3R,4R,5R)-4-[(2R,3R,4R,5S,6R)-5-[(2R,3R,4S,5S,6R)-6-[[(2S,3R,4R,5S,6R)-5-[(2R,3R,4R,5S,6R)-5-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexane-1,2,3,5,6-pentol
CID 91849070
(2S,3R,4R,5R)-4-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxyhexane-1,2,3,5,6-pentol
CID 67636216
(2R,3S,4R,5S)-4-[(2R,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyhexane-1,2,3,5,6-pentol
CID 162959087
(2R,3R,4R,5R)-4-[(2R,3R,4S,5R,6R)-4-[(2S,3S,4R,5S,6R)-5-[(2S,3R,4S,5R,6S)-5-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexane-1,2,3,5,6-pentol
CID 91856417
(1S,3R)-1-(5,6-difluoro-1H-benzimidazol-2-yl)butane-1,2,3,4-tetrol
CID 118151429

Frequently Asked Questions

What is the IUPAC name of (1R,3R)-1-(5,6-difluoro-1H-benzimidazol-2-yl)-3-[(2R,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxypentane-1,2,4,5-tetrol?
The IUPAC name of (1R,3R)-1-(5,6-difluoro-1H-benzimidazol-2-yl)-3-[(2R,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxypentane-1,2,4,5-tetrol (CID 118153851) is (1R,3R)-1-(5,6-difluoro-1H-benzimidazol-2-yl)-3-[(2R,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxypentane-1,2,4,5-tetrol.
What is the SMILES notation for (1R,3R)-1-(5,6-difluoro-1H-benzimidazol-2-yl)-3-[(2R,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxypentane-1,2,4,5-tetrol?
The canonical SMILES for (1R,3R)-1-(5,6-difluoro-1H-benzimidazol-2-yl)-3-[(2R,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxypentane-1,2,4,5-tetrol is OCC(O)[C@@H](O[C@H]1OC(CO)[C@@H](O[C@H]2OC(CO)[C@@H](O)[C@H](O)C2O)[C@H](O)C1O)C(O)[C@H](O)c1nc2cc(F)c(F)cc2[nH]1.
What is the InChIKey of (1R,3R)-1-(5,6-difluoro-1H-benzimidazol-2-yl)-3-[(2R,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxypentane-1,2,4,5-tetrol?
The InChIKey is VXECIXXWIXWDQD-JNCOBRICSA-N. The full InChI is InChI=1S/C24H34F2N2O15/c25-6-1-8-9(2-7(6)26)28-22(27-8)17(37)15(35)20(10(32)3-29)42-24-19(39)16(36)21(12(5-31)41-24)43-23-18(38)14(34)13(33)11(4-30)40-23/h1-2,10-21,23-24,29-39H,3-5H2,(H,27,28)/t10?,11?,12?,13-,14+,15?,16-,17+,18?,19?,20-,21-,23-,24-/m1/s1.
What are the key properties of (1R,3R)-1-(5,6-difluoro-1H-benzimidazol-2-yl)-3-[(2R,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxypentane-1,2,4,5-tetrol?
(1R,3R)-1-(5,6-difluoro-1H-benzimidazol-2-yl)-3-[(2R,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxypentane-1,2,4,5-tetrol has a molecular weight of 628.53 g/mol, XLogP of -5.40, 11 rotatable bonds, 12 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R)-1-(5,6-difluoro-1H-benzimidazol-2-yl)-3-[(2R,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxypentane-1,2,4,5-tetrol is sourced from PubChem (CID 118153851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).