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

C28H32N6O10S — CID 71562125

IUPAC(2S,3R,4S,5R,6R)-2-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3-hydroxyphenyl)triazol-1-yl]oxan-2-yl]sulfanyl-6-(hydroxymethyl)-4-[4-(3-hydroxyphenyl)triazol-1-yl]oxane-3,5-diol
SMILESOC[C@H]1O[C@@H](S[C@@H]2O[C@H](CO)[C@H](O)[C@H](n3cc(-c4cccc(O)c4)nn3)[C@H]2O)[C@H](O)[C@@H](n2cc(-c3cccc(O)c3)nn2)[C@H]1O
InChIInChI=1S/C28H32N6O10S/c35-11-19-23(39)21(33-9-17(29-31-33)13-3-1-5-15(37)7-13)25(41)27(43-19)45-28-26(42)22(24(40)20(12-36)44-28)34-10-18(30-32-34)14-4-2-6-16(38)8-14/h1-10,19-28,35-42H,11-12H2/t19-,20-,21+,22+,23+,24+,25-,26-,27+,28+/m1/s1
InChIKeyANXXDICEZCGHTO-MQFIMZJJSA-N
MW644.66 g/mol
LogP-0.99
Rot. Bonds8

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

(2S,3R,4S,5R,6R)-2-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3-hydroxyphenyl)triazol-1-yl]oxan-2-yl]sulfanyl-6-(hydroxymethyl)-4-[4-(3-hydroxyphenyl)triazol-1-yl]oxane-3,5-diol (PubChem CID 71562125) has the molecular formula C28H32N6O10S and a molecular weight of 644.66 g/mol. Its IUPAC name is (2S,3R,4S,5R,6R)-2-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3-hydroxyphenyl)triazol-1-yl]oxan-2-yl]sulfanyl-6-(hydroxymethyl)-4-[4-(3-hydroxyphenyl)triazol-1-yl]oxane-3,5-diol.

Molecular Properties

Compound Name(2S,3R,4S,5R,6R)-2-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3-hydroxyphenyl)triazol-1-yl]oxan-2-yl]sulfanyl-6-(hydroxymethyl)-4-[4-(3-hydroxyphenyl)triazol-1-yl]oxane-3,5-diol
PubChem CID71562125
Molecular FormulaC28H32N6O10S
Molecular Weight644.66 g/mol
Exact Mass644.19
IUPAC Name(2S,3R,4S,5R,6R)-2-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3-hydroxyphenyl)triazol-1-yl]oxan-2-yl]sulfanyl-6-(hydroxymethyl)-4-[4-(3-hydroxyphenyl)triazol-1-yl]oxane-3,5-diol
SMILESOC[C@H]1O[C@@H](S[C@@H]2O[C@H](CO)[C@H](O)[C@H](n3cc(-c4cccc(O)c4)nn3)[C@H]2O)[C@H](O)[C@@H](n2cc(-c3cccc(O)c3)nn2)[C@H]1O
InChIInChI=1S/C28H32N6O10S/c35-11-19-23(39)21(33-9-17(29-31-33)13-3-1-5-15(37)7-13)25(41)27(43-19)45-28-26(42)22(24(40)20(12-36)44-28)34-10-18(30-32-34)14-4-2-6-16(38)8-14/h1-10,19-28,35-42H,11-12H2/t19-,20-,21+,22+,23+,24+,25-,26-,27+,28+/m1/s1
InChIKeyANXXDICEZCGHTO-MQFIMZJJSA-N
XLogP-0.99
TPSA241.72 Ų
H-Bond Donors8
H-Bond Acceptors17
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500644.66
LogP ≤ 5-0.99
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1017

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5R,6R)-2-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3-hydroxyphenyl)triazol-1-yl]oxan-2-yl]sulfanyl-6-(hydroxymethyl)-4-[4-(3-hydroxyphenyl)triazol-1-yl]oxane-3,5-diol?
The IUPAC name of (2S,3R,4S,5R,6R)-2-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3-hydroxyphenyl)triazol-1-yl]oxan-2-yl]sulfanyl-6-(hydroxymethyl)-4-[4-(3-hydroxyphenyl)triazol-1-yl]oxane-3,5-diol (CID 71562125) is (2S,3R,4S,5R,6R)-2-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3-hydroxyphenyl)triazol-1-yl]oxan-2-yl]sulfanyl-6-(hydroxymethyl)-4-[4-(3-hydroxyphenyl)triazol-1-yl]oxane-3,5-diol.
What is the SMILES notation for (2S,3R,4S,5R,6R)-2-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3-hydroxyphenyl)triazol-1-yl]oxan-2-yl]sulfanyl-6-(hydroxymethyl)-4-[4-(3-hydroxyphenyl)triazol-1-yl]oxane-3,5-diol?
The canonical SMILES for (2S,3R,4S,5R,6R)-2-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3-hydroxyphenyl)triazol-1-yl]oxan-2-yl]sulfanyl-6-(hydroxymethyl)-4-[4-(3-hydroxyphenyl)triazol-1-yl]oxane-3,5-diol is OC[C@H]1O[C@@H](S[C@@H]2O[C@H](CO)[C@H](O)[C@H](n3cc(-c4cccc(O)c4)nn3)[C@H]2O)[C@H](O)[C@@H](n2cc(-c3cccc(O)c3)nn2)[C@H]1O.
What is the InChIKey of (2S,3R,4S,5R,6R)-2-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3-hydroxyphenyl)triazol-1-yl]oxan-2-yl]sulfanyl-6-(hydroxymethyl)-4-[4-(3-hydroxyphenyl)triazol-1-yl]oxane-3,5-diol?
The InChIKey is ANXXDICEZCGHTO-MQFIMZJJSA-N. The full InChI is InChI=1S/C28H32N6O10S/c35-11-19-23(39)21(33-9-17(29-31-33)13-3-1-5-15(37)7-13)25(41)27(43-19)45-28-26(42)22(24(40)20(12-36)44-28)34-10-18(30-32-34)14-4-2-6-16(38)8-14/h1-10,19-28,35-42H,11-12H2/t19-,20-,21+,22+,23+,24+,25-,26-,27+,28+/m1/s1.
What are the key properties of (2S,3R,4S,5R,6R)-2-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3-hydroxyphenyl)triazol-1-yl]oxan-2-yl]sulfanyl-6-(hydroxymethyl)-4-[4-(3-hydroxyphenyl)triazol-1-yl]oxane-3,5-diol?
(2S,3R,4S,5R,6R)-2-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3-hydroxyphenyl)triazol-1-yl]oxan-2-yl]sulfanyl-6-(hydroxymethyl)-4-[4-(3-hydroxyphenyl)triazol-1-yl]oxane-3,5-diol has a molecular weight of 644.66 g/mol, XLogP of -0.99, 8 rotatable bonds, 8 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5R,6R)-2-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3-hydroxyphenyl)triazol-1-yl]oxan-2-yl]sulfanyl-6-(hydroxymethyl)-4-[4-(3-hydroxyphenyl)triazol-1-yl]oxane-3,5-diol is sourced from PubChem (CID 71562125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).