(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

C42H64F2N2O30 — CID 118153841

About (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

(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 (PubChem CID 118153841) has the molecular formula C42H64F2N2O30 and a molecular weight of 1114.95 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 118153841
• Molecular Formula: C42H64F2N2O30
• Molecular Weight: 1114.95 g/mol
• Exact Mass: 1114.35
• IUPAC Name: (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
• SMILES: OCC1O[C@H](O[C@@H]2C(CO)O[C@H](O[C@@H]3C(CO)O[C@H](O[C@@H]4C(CO)O[C@H](O[C@@H]5C(CO)O[C@H](O[C@@H](C(O)CO)[C@H](O)C(O)c6nc7cc(F)c(F)cc7[nH]6)[C@@H](O)C5O)[C@@H](O)C4O)[C@@H](O)C3O)[C@@H](O)C2O)[C@@H](O)C(O)[C@@H]1O
• InChI: InChI=1S/C42H64F2N2O30/c43-9-1-11-12(2-10(9)44)46-37(45-11)26(61)21(56)32(13(53)3-47)72-39-28(63)22(57)34(15(5-49)68-39)74-41-30(65)24(59)36(17(7-51)70-41)76-42-31(66)25(60)35(18(8-52)71-42)75-40-29(64)23(58)33(16(6-50)69-40)73-38-27(62)20(55)19(54)14(4-48)67-38/h1-2,13-36,38-42,47-66H,3-8H2,(H,45,46)/t13?,14?,15?,16?,17?,18?,19-,20?,21-,22?,23?,24?,25?,26?,27+,28+,29+,30+,31+,32+,33-,34-,35-,36-,38-,39-,40-,41-,42-/m1/s1
• InChIKey: XOZNOMLNEUZZIQ-OSJISVRCSA-N
• XLogP: -11.93
• TPSA: 525.58 Ų
• H-Bond Donors: 21
• H-Bond Acceptors: 31
• Rotatable Bonds: 20
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1114.95
LogP ≤ 5	-11.93
H-Bond Donors ≤ 5	21
H-Bond Acceptors ≤ 10	31

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is OCC1O[C@H](O[C@@H]2C(CO)O[C@H](O[C@@H]3C(CO)O[C@H](O[C@@H]4C(CO)O[C@H](O[C@@H]5C(CO)O[C@H](O[C@@H](C(O)CO)[C@H](O)C(O)c6nc7cc(F)c(F)cc7[nH]6)[C@@H](O)C5O)[C@@H](O)C4O)[C@@H](O)C3O)[C@@H](O)C2O)[C@@H](O)C(O)[C@@H]1O.

What is the InChIKey of (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?

The InChIKey is XOZNOMLNEUZZIQ-OSJISVRCSA-N. The full InChI is InChI=1S/C42H64F2N2O30/c43-9-1-11-12(2-10(9)44)46-37(45-11)26(61)21(56)32(13(53)3-47)72-39-28(63)22(57)34(15(5-49)68-39)74-41-30(65)24(59)36(17(7-51)70-41)76-42-31(66)25(60)35(18(8-52)71-42)75-40-29(64)23(58)33(16(6-50)69-40)73-38-27(62)20(55)19(54)14(4-48)67-38/h1-2,13-36,38-42,47-66H,3-8H2,(H,45,46)/t13?,14?,15?,16?,17?,18?,19-,20?,21-,22?,23?,24?,25?,26?,27+,28+,29+,30+,31+,32+,33-,34-,35-,36-,38-,39-,40-,41-,42-/m1/s1.

What are the key properties of (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?

(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 has a molecular weight of 1114.95 g/mol, XLogP of -11.93, 20 rotatable bonds, 21 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 118153841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).