(2R,3R,4S,5R,6S)-4-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-2-(hydroxymethyl)-6-[(3R,4R,5S)-4-hydroxy-5-(4-pyrimidin-5-yltriazol-1-yl)oxan-3-yl]sulfanyl-5-methoxyoxan-3-ol

C26H27ClF2N8O6S — CID 166627294

IUPAC(2R,3R,4S,5R,6S)-4-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-2-(hydroxymethyl)-6-[(3R,4R,5S)-4-hydroxy-5-(4-pyrimidin-5-yltriazol-1-yl)oxan-3-yl]sulfanyl-5-methoxyoxan-3-ol
SMILESCO[C@@H]1[C@@H](n2cc(-c3cc(F)c(Cl)c(F)c3)nn2)[C@@H](O)[C@@H](CO)O[C@H]1S[C@@H]1COC[C@H](n2cc(-c3cncnc3)nn2)[C@H]1O
InChIInChI=1S/C26H27ClF2N8O6S/c1-41-25-22(37-7-16(32-35-37)12-2-14(28)21(27)15(29)3-12)24(40)19(8-38)43-26(25)44-20-10-42-9-18(23(20)39)36-6-17(33-34-36)13-4-30-11-31-5-13/h2-7,11,18-20,22-26,38-40H,8-10H2,1H3/t18-,19+,20+,22-,23+,24-,25+,26-/m0/s1
InChIKeyXWDMEBQLOHVEDO-COQUQQDQSA-N
MW653.07 g/mol
LogP1.29
Rot. Bonds8

About (2R,3R,4S,5R,6S)-4-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-2-(hydroxymethyl)-6-[(3R,4R,5S)-4-hydroxy-5-(4-pyrimidin-5-yltriazol-1-yl)oxan-3-yl]sulfanyl-5-methoxyoxan-3-ol

(2R,3R,4S,5R,6S)-4-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-2-(hydroxymethyl)-6-[(3R,4R,5S)-4-hydroxy-5-(4-pyrimidin-5-yltriazol-1-yl)oxan-3-yl]sulfanyl-5-methoxyoxan-3-ol (PubChem CID 166627294) has the molecular formula C26H27ClF2N8O6S and a molecular weight of 653.07 g/mol. Its IUPAC name is (2R,3R,4S,5R,6S)-4-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-2-(hydroxymethyl)-6-[(3R,4R,5S)-4-hydroxy-5-(4-pyrimidin-5-yltriazol-1-yl)oxan-3-yl]sulfanyl-5-methoxyoxan-3-ol.

Molecular Properties

Compound Name(2R,3R,4S,5R,6S)-4-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-2-(hydroxymethyl)-6-[(3R,4R,5S)-4-hydroxy-5-(4-pyrimidin-5-yltriazol-1-yl)oxan-3-yl]sulfanyl-5-methoxyoxan-3-ol
PubChem CID166627294
Molecular FormulaC26H27ClF2N8O6S
Molecular Weight653.07 g/mol
Exact Mass652.14
IUPAC Name(2R,3R,4S,5R,6S)-4-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-2-(hydroxymethyl)-6-[(3R,4R,5S)-4-hydroxy-5-(4-pyrimidin-5-yltriazol-1-yl)oxan-3-yl]sulfanyl-5-methoxyoxan-3-ol
SMILESCO[C@@H]1[C@@H](n2cc(-c3cc(F)c(Cl)c(F)c3)nn2)[C@@H](O)[C@@H](CO)O[C@H]1S[C@@H]1COC[C@H](n2cc(-c3cncnc3)nn2)[C@H]1O
InChIInChI=1S/C26H27ClF2N8O6S/c1-41-25-22(37-7-16(32-35-37)12-2-14(28)21(27)15(29)3-12)24(40)19(8-38)43-26(25)44-20-10-42-9-18(23(20)39)36-6-17(33-34-36)13-4-30-11-31-5-13/h2-7,11,18-20,22-26,38-40H,8-10H2,1H3/t18-,19+,20+,22-,23+,24-,25+,26-/m0/s1
InChIKeyXWDMEBQLOHVEDO-COQUQQDQSA-N
XLogP1.29
TPSA175.58 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.07
LogP ≤ 51.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze (2R,3R,4S,5R,6S)-4-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-2-(hydroxymethyl)-6-[(3R,4R,5S)-4-hydroxy-5-(4-pyrimidin-5-yltriazol-1-yl)oxan-3-yl]sulfanyl-5-methoxyoxan-3-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R,6S)-4-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-2-(hydroxymethyl)-6-[(3R,4R,5S)-4-hydroxy-5-(4-pyrimidin-5-yltriazol-1-yl)oxan-3-yl]sulfanyl-5-methoxyoxan-3-ol?
The IUPAC name of (2R,3R,4S,5R,6S)-4-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-2-(hydroxymethyl)-6-[(3R,4R,5S)-4-hydroxy-5-(4-pyrimidin-5-yltriazol-1-yl)oxan-3-yl]sulfanyl-5-methoxyoxan-3-ol (CID 166627294) is (2R,3R,4S,5R,6S)-4-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-2-(hydroxymethyl)-6-[(3R,4R,5S)-4-hydroxy-5-(4-pyrimidin-5-yltriazol-1-yl)oxan-3-yl]sulfanyl-5-methoxyoxan-3-ol.
What is the SMILES notation for (2R,3R,4S,5R,6S)-4-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-2-(hydroxymethyl)-6-[(3R,4R,5S)-4-hydroxy-5-(4-pyrimidin-5-yltriazol-1-yl)oxan-3-yl]sulfanyl-5-methoxyoxan-3-ol?
The canonical SMILES for (2R,3R,4S,5R,6S)-4-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-2-(hydroxymethyl)-6-[(3R,4R,5S)-4-hydroxy-5-(4-pyrimidin-5-yltriazol-1-yl)oxan-3-yl]sulfanyl-5-methoxyoxan-3-ol is CO[C@@H]1[C@@H](n2cc(-c3cc(F)c(Cl)c(F)c3)nn2)[C@@H](O)[C@@H](CO)O[C@H]1S[C@@H]1COC[C@H](n2cc(-c3cncnc3)nn2)[C@H]1O.
What is the InChIKey of (2R,3R,4S,5R,6S)-4-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-2-(hydroxymethyl)-6-[(3R,4R,5S)-4-hydroxy-5-(4-pyrimidin-5-yltriazol-1-yl)oxan-3-yl]sulfanyl-5-methoxyoxan-3-ol?
The InChIKey is XWDMEBQLOHVEDO-COQUQQDQSA-N. The full InChI is InChI=1S/C26H27ClF2N8O6S/c1-41-25-22(37-7-16(32-35-37)12-2-14(28)21(27)15(29)3-12)24(40)19(8-38)43-26(25)44-20-10-42-9-18(23(20)39)36-6-17(33-34-36)13-4-30-11-31-5-13/h2-7,11,18-20,22-26,38-40H,8-10H2,1H3/t18-,19+,20+,22-,23+,24-,25+,26-/m0/s1.
What are the key properties of (2R,3R,4S,5R,6S)-4-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-2-(hydroxymethyl)-6-[(3R,4R,5S)-4-hydroxy-5-(4-pyrimidin-5-yltriazol-1-yl)oxan-3-yl]sulfanyl-5-methoxyoxan-3-ol?
(2R,3R,4S,5R,6S)-4-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-2-(hydroxymethyl)-6-[(3R,4R,5S)-4-hydroxy-5-(4-pyrimidin-5-yltriazol-1-yl)oxan-3-yl]sulfanyl-5-methoxyoxan-3-ol has a molecular weight of 653.07 g/mol, XLogP of 1.29, 8 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R,6S)-4-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-2-(hydroxymethyl)-6-[(3R,4R,5S)-4-hydroxy-5-(4-pyrimidin-5-yltriazol-1-yl)oxan-3-yl]sulfanyl-5-methoxyoxan-3-ol is sourced from PubChem (CID 166627294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).