(3R,4S,5S,6R)-2-[4-[[bis[[1-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]methyl]amino]methyl]triazol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol

C27H42N10O15 — CID 118051780

IUPAC(3R,4S,5S,6R)-2-[4-[[bis[[1-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]methyl]amino]methyl]triazol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESOC[C@H]1OC(n2cc(CN(Cc3cn(C4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)nn3)Cc3cn(C4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)nn3)nn2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C27H42N10O15/c38-7-13-16(41)19(44)22(47)25(50-13)35-4-10(28-31-35)1-34(2-11-5-36(32-29-11)26-23(48)20(45)17(42)14(8-39)51-26)3-12-6-37(33-30-12)27-24(49)21(46)18(43)15(9-40)52-27/h4-6,13-27,38-49H,1-3,7-9H2/t13-,14-,15-,16-,17-,18-,19+,20+,21+,22-,23-,24-,25?,26?,27?/m1/s1
InChIKeyNCYPSUDABSAKIS-QHEWOXRISA-N
MW746.69 g/mol
LogP-8.42
Rot. Bonds12

About (3R,4S,5S,6R)-2-[4-[[bis[[1-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]methyl]amino]methyl]triazol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol

(3R,4S,5S,6R)-2-[4-[[bis[[1-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]methyl]amino]methyl]triazol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 118051780) has the molecular formula C27H42N10O15 and a molecular weight of 746.69 g/mol. Its IUPAC name is (3R,4S,5S,6R)-2-[4-[[bis[[1-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]methyl]amino]methyl]triazol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(3R,4S,5S,6R)-2-[4-[[bis[[1-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]methyl]amino]methyl]triazol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID118051780
Molecular FormulaC27H42N10O15
Molecular Weight746.69 g/mol
Exact Mass746.28
IUPAC Name(3R,4S,5S,6R)-2-[4-[[bis[[1-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]methyl]amino]methyl]triazol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESOC[C@H]1OC(n2cc(CN(Cc3cn(C4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)nn3)Cc3cn(C4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)nn3)nn2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C27H42N10O15/c38-7-13-16(41)19(44)22(47)25(50-13)35-4-10(28-31-35)1-34(2-11-5-36(32-29-11)26-23(48)20(45)17(42)14(8-39)51-26)3-12-6-37(33-30-12)27-24(49)21(46)18(43)15(9-40)52-27/h4-6,13-27,38-49H,1-3,7-9H2/t13-,14-,15-,16-,17-,18-,19+,20+,21+,22-,23-,24-,25?,26?,27?/m1/s1
InChIKeyNCYPSUDABSAKIS-QHEWOXRISA-N
XLogP-8.42
TPSA365.82 Ų
H-Bond Donors12
H-Bond Acceptors25
Rotatable Bonds12
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500746.69
LogP ≤ 5-8.42
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1025

Analyze (3R,4S,5S,6R)-2-[4-[[bis[[1-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]methyl]amino]methyl]triazol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol with MolForge

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Related Compounds

2-[[1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]methyl]guanidine
CID 102200767
(2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-[4-[[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]triazol-1-yl]oxane-3,4,5-triol
CID 122394152
(2R,3R,4S,5R)-2-[4-(3-chloropropyl)triazol-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 25098765
(2R,3S,4S,5R)-2-(4-hexyltriazol-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 44590142
(2R,3S,4S,5R)-2-(4-decyltriazol-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 44590143
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[4-(3-phenylpropyl)triazol-1-yl]oxane-3,4,5-triol
CID 138520938
(2R,3R,4S,5S,6R)-2-[4-[amino-bis[1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]methyl]triazol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 134519798
1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazole-4-carboxylate
CID 91934062
(2R,3R,4R,5R,6S)-5-[4-[(dimethylamino)methyl]triazol-1-yl]-2-(hydroxymethyl)-6-methyloxane-3,4-diol
CID 57326570
1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]triazole-4-carboxamide
CID 69091440
(2R,3R,4S,5R)-2-(4-tert-butyltriazol-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 25098700
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-(4-phenyltriazol-1-yl)oxane-3,4,5-triol
CID 11565773

Frequently Asked Questions

What is the IUPAC name of (3R,4S,5S,6R)-2-[4-[[bis[[1-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]methyl]amino]methyl]triazol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (3R,4S,5S,6R)-2-[4-[[bis[[1-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]methyl]amino]methyl]triazol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 118051780) is (3R,4S,5S,6R)-2-[4-[[bis[[1-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]methyl]amino]methyl]triazol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (3R,4S,5S,6R)-2-[4-[[bis[[1-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]methyl]amino]methyl]triazol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (3R,4S,5S,6R)-2-[4-[[bis[[1-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]methyl]amino]methyl]triazol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol is OC[C@H]1OC(n2cc(CN(Cc3cn(C4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)nn3)Cc3cn(C4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)nn3)nn2)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (3R,4S,5S,6R)-2-[4-[[bis[[1-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]methyl]amino]methyl]triazol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is NCYPSUDABSAKIS-QHEWOXRISA-N. The full InChI is InChI=1S/C27H42N10O15/c38-7-13-16(41)19(44)22(47)25(50-13)35-4-10(28-31-35)1-34(2-11-5-36(32-29-11)26-23(48)20(45)17(42)14(8-39)51-26)3-12-6-37(33-30-12)27-24(49)21(46)18(43)15(9-40)52-27/h4-6,13-27,38-49H,1-3,7-9H2/t13-,14-,15-,16-,17-,18-,19+,20+,21+,22-,23-,24-,25?,26?,27?/m1/s1.
What are the key properties of (3R,4S,5S,6R)-2-[4-[[bis[[1-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]methyl]amino]methyl]triazol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
(3R,4S,5S,6R)-2-[4-[[bis[[1-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]methyl]amino]methyl]triazol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 746.69 g/mol, XLogP of -8.42, 12 rotatable bonds, 12 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5S,6R)-2-[4-[[bis[[1-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]methyl]amino]methyl]triazol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 118051780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).