(3R,6R)-2-[(2S,4S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanyl-6-(hydroxymethyl)-4-(4-pyridin-4-yltriazol-1-yl)oxane-3,5-diol

C27H28F3N7O8S — CID 153447825

IUPAC(3R,6R)-2-[(2S,4S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanyl-6-(hydroxymethyl)-4-(4-pyridin-4-yltriazol-1-yl)oxane-3,5-diol
SMILESOCC1O[C@@H](SC2O[C@H](CO)C(O)C(n3cc(-c4ccncc4)nn3)[C@H]2O)C(O)[C@@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@H]1O
InChIInChI=1S/C27H28F3N7O8S/c28-13-5-12(6-14(29)19(13)30)16-8-37(35-33-16)21-23(41)18(10-39)45-27(25(21)43)46-26-24(42)20(22(40)17(9-38)44-26)36-7-15(32-34-36)11-1-3-31-4-2-11/h1-8,17-18,20-27,38-43H,9-10H2/t17-,18?,20?,21+,22?,23+,24-,25?,26?,27+/m1/s1
InChIKeyVKBXHUPDLCLEKV-ISESWXJNSA-N
MW667.62 g/mol
LogP-0.59
Rot. Bonds8

About (3R,6R)-2-[(2S,4S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanyl-6-(hydroxymethyl)-4-(4-pyridin-4-yltriazol-1-yl)oxane-3,5-diol

(3R,6R)-2-[(2S,4S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanyl-6-(hydroxymethyl)-4-(4-pyridin-4-yltriazol-1-yl)oxane-3,5-diol (PubChem CID 153447825) has the molecular formula C27H28F3N7O8S and a molecular weight of 667.62 g/mol. Its IUPAC name is (3R,6R)-2-[(2S,4S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanyl-6-(hydroxymethyl)-4-(4-pyridin-4-yltriazol-1-yl)oxane-3,5-diol.

Molecular Properties

Compound Name(3R,6R)-2-[(2S,4S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanyl-6-(hydroxymethyl)-4-(4-pyridin-4-yltriazol-1-yl)oxane-3,5-diol
PubChem CID153447825
Molecular FormulaC27H28F3N7O8S
Molecular Weight667.62 g/mol
Exact Mass667.17
IUPAC Name(3R,6R)-2-[(2S,4S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanyl-6-(hydroxymethyl)-4-(4-pyridin-4-yltriazol-1-yl)oxane-3,5-diol
SMILESOCC1O[C@@H](SC2O[C@H](CO)C(O)C(n3cc(-c4ccncc4)nn3)[C@H]2O)C(O)[C@@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@H]1O
InChIInChI=1S/C27H28F3N7O8S/c28-13-5-12(6-14(29)19(13)30)16-8-37(35-33-16)21-23(41)18(10-39)45-27(25(21)43)46-26-24(42)20(22(40)17(9-38)44-26)36-7-15(32-34-36)11-1-3-31-4-2-11/h1-8,17-18,20-27,38-43H,9-10H2/t17-,18?,20?,21+,22?,23+,24-,25?,26?,27+/m1/s1
InChIKeyVKBXHUPDLCLEKV-ISESWXJNSA-N
XLogP-0.59
TPSA214.15 Ų
H-Bond Donors6
H-Bond Acceptors16
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500667.62
LogP ≤ 5-0.59
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze (3R,6R)-2-[(2S,4S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanyl-6-(hydroxymethyl)-4-(4-pyridin-4-yltriazol-1-yl)oxane-3,5-diol with MolForge

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Related Compounds

(3R,6R)-2-[(2S,4S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanyl-6-(hydroxymethyl)-4-(4-phenyltriazol-1-yl)oxane-3,5-diol
CID 140820573
(3R,4S,6R)-2-(hydroxymethyl)-6-phenylsulfanyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol
CID 122467994
(2R,3R,4S,5R,6R)-2-(4-chlorophenyl)sulfanyl-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol
CID 122443407
(2S,3S,5R)-4-[4-(3-fluorophenyl)triazol-1-yl]-2-[(2S,4R,5R)-4-[4-(3-fluorophenyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-6-(hydroxymethyl)oxane-3,5-diol
CID 118507865
(2S,3R,6R)-4-[4-(3-fluorophenyl)triazol-1-yl]-2-[(2S,4S,5R)-4-[4-(3-fluorophenyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-6-(hydroxymethyl)oxane-3,5-diol
CID 140820580
(2S,5R)-4-[4-(3-fluorophenyl)triazol-1-yl]-2-[(3R,6R)-4-[4-(3-fluorophenyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-6-(hydroxymethyl)oxane-3,5-diol
CID 129261745
(2S,5R)-4-[4-(3-fluorophenyl)triazol-1-yl]-2-[(2S,3S,5R)-4-[4-(3-fluorophenyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-6-(hydroxymethyl)oxane-3,5-diol
CID 126624445
(3R,4S,6R)-2-(hydroxymethyl)-6-naphthalen-2-ylsulfanyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol
CID 140821042
(2R,4S,5R)-2-(5-bromo-2-fluorophenyl)sulfanyl-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol
CID 122468007
(2R,3S,5R)-2-(3,3-difluorocyclohexyl)sulfanyl-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol
CID 155657432
(3R,4S,6R)-2-(hydroxymethyl)-6-(2,4,5-trichlorophenyl)sulfanyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol
CID 122468145
(2R,4S,5R)-2-(3-chlorophenyl)sulfanyl-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol
CID 122468143

Frequently Asked Questions

What is the IUPAC name of (3R,6R)-2-[(2S,4S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanyl-6-(hydroxymethyl)-4-(4-pyridin-4-yltriazol-1-yl)oxane-3,5-diol?
The IUPAC name of (3R,6R)-2-[(2S,4S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanyl-6-(hydroxymethyl)-4-(4-pyridin-4-yltriazol-1-yl)oxane-3,5-diol (CID 153447825) is (3R,6R)-2-[(2S,4S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanyl-6-(hydroxymethyl)-4-(4-pyridin-4-yltriazol-1-yl)oxane-3,5-diol.
What is the SMILES notation for (3R,6R)-2-[(2S,4S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanyl-6-(hydroxymethyl)-4-(4-pyridin-4-yltriazol-1-yl)oxane-3,5-diol?
The canonical SMILES for (3R,6R)-2-[(2S,4S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanyl-6-(hydroxymethyl)-4-(4-pyridin-4-yltriazol-1-yl)oxane-3,5-diol is OCC1O[C@@H](SC2O[C@H](CO)C(O)C(n3cc(-c4ccncc4)nn3)[C@H]2O)C(O)[C@@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@H]1O.
What is the InChIKey of (3R,6R)-2-[(2S,4S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanyl-6-(hydroxymethyl)-4-(4-pyridin-4-yltriazol-1-yl)oxane-3,5-diol?
The InChIKey is VKBXHUPDLCLEKV-ISESWXJNSA-N. The full InChI is InChI=1S/C27H28F3N7O8S/c28-13-5-12(6-14(29)19(13)30)16-8-37(35-33-16)21-23(41)18(10-39)45-27(25(21)43)46-26-24(42)20(22(40)17(9-38)44-26)36-7-15(32-34-36)11-1-3-31-4-2-11/h1-8,17-18,20-27,38-43H,9-10H2/t17-,18?,20?,21+,22?,23+,24-,25?,26?,27+/m1/s1.
What are the key properties of (3R,6R)-2-[(2S,4S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanyl-6-(hydroxymethyl)-4-(4-pyridin-4-yltriazol-1-yl)oxane-3,5-diol?
(3R,6R)-2-[(2S,4S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanyl-6-(hydroxymethyl)-4-(4-pyridin-4-yltriazol-1-yl)oxane-3,5-diol has a molecular weight of 667.62 g/mol, XLogP of -0.59, 8 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6R)-2-[(2S,4S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanyl-6-(hydroxymethyl)-4-(4-pyridin-4-yltriazol-1-yl)oxane-3,5-diol is sourced from PubChem (CID 153447825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).