(2S,3R,6R)-4-azido-2-[(2S,4S,5R)-4-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-6-(hydroxymethyl)oxane-3,5-diol

C20H23ClF2N6O8S — CID 170928650

About (2S,3R,6R)-4-azido-2-[(2S,4S,5R)-4-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-6-(hydroxymethyl)oxane-3,5-diol

(2S,3R,6R)-4-azido-2-[(2S,4S,5R)-4-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-6-(hydroxymethyl)oxane-3,5-diol (PubChem CID 170928650) has the molecular formula C20H23ClF2N6O8S and a molecular weight of 580.95 g/mol. Its IUPAC name is (2S,3R,6R)-4-azido-2-[(2S,4S,5R)-4-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-6-(hydroxymethyl)oxane-3,5-diol.

Molecular Properties

• Compound Name: (2S,3R,6R)-4-azido-2-[(2S,4S,5R)-4-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-6-(hydroxymethyl)oxane-3,5-diol
• PubChem CID: 170928650
• Molecular Formula: C20H23ClF2N6O8S
• Molecular Weight: 580.95 g/mol
• Exact Mass: 580.10
• IUPAC Name: (2S,3R,6R)-4-azido-2-[(2S,4S,5R)-4-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-6-(hydroxymethyl)oxane-3,5-diol
• SMILES: [N-]=[N+]=NC1C(O)[C@@H](CO)O[C@@H](S[C@@H]2OC(CO)[C@H](O)[C@H](n3cc(-c4cc(F)c(Cl)c(F)c4)nn3)C2O)[C@@H]1O
• InChI: InChI=1S/C20H23ClF2N6O8S/c21-12-7(22)1-6(2-8(12)23)9-3-29(28-25-9)14-16(33)11(5-31)37-20(18(14)35)38-19-17(34)13(26-27-24)15(32)10(4-30)36-19/h1-3,10-11,13-20,30-35H,4-5H2/t10-,11?,13?,14+,15?,16+,17-,18?,19+,20+/m1/s1
• InChIKey: GWGABMVKDRZHPA-AOXXFZCMSA-N
• XLogP: -0.29
• TPSA: 219.31 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	580.95
LogP ≤ 5	-0.29
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,3R,6R)-4-azido-2-[(2S,4S,5R)-4-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-6-(hydroxymethyl)oxane-3,5-diol?

The IUPAC name of (2S,3R,6R)-4-azido-2-[(2S,4S,5R)-4-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-6-(hydroxymethyl)oxane-3,5-diol (CID 170928650) is (2S,3R,6R)-4-azido-2-[(2S,4S,5R)-4-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-6-(hydroxymethyl)oxane-3,5-diol.

What is the SMILES notation for (2S,3R,6R)-4-azido-2-[(2S,4S,5R)-4-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-6-(hydroxymethyl)oxane-3,5-diol?

The canonical SMILES for (2S,3R,6R)-4-azido-2-[(2S,4S,5R)-4-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-6-(hydroxymethyl)oxane-3,5-diol is [N-]=[N+]=NC1C(O)[C@@H](CO)O[C@@H](S[C@@H]2OC(CO)[C@H](O)[C@H](n3cc(-c4cc(F)c(Cl)c(F)c4)nn3)C2O)[C@@H]1O.

What is the InChIKey of (2S,3R,6R)-4-azido-2-[(2S,4S,5R)-4-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-6-(hydroxymethyl)oxane-3,5-diol?

The InChIKey is GWGABMVKDRZHPA-AOXXFZCMSA-N. The full InChI is InChI=1S/C20H23ClF2N6O8S/c21-12-7(22)1-6(2-8(12)23)9-3-29(28-25-9)14-16(33)11(5-31)37-20(18(14)35)38-19-17(34)13(26-27-24)15(32)10(4-30)36-19/h1-3,10-11,13-20,30-35H,4-5H2/t10-,11?,13?,14+,15?,16+,17-,18?,19+,20+/m1/s1.

What are the key properties of (2S,3R,6R)-4-azido-2-[(2S,4S,5R)-4-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-6-(hydroxymethyl)oxane-3,5-diol?

(2S,3R,6R)-4-azido-2-[(2S,4S,5R)-4-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-6-(hydroxymethyl)oxane-3,5-diol has a molecular weight of 580.95 g/mol, XLogP of -0.29, 7 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,6R)-4-azido-2-[(2S,4S,5R)-4-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-6-(hydroxymethyl)oxane-3,5-diol is sourced from PubChem (CID 170928650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).