[4-azido-6-[4-hydroxy-5-(4-phenyltriazol-1-yl)oxan-3-yl]sulfanyl-5-methoxy-3-methyloxan-2-yl]methyl acetate;3-ethynylpyridine;2-(hydroxymethyl)-6-[4-hydroxy-5-(4-phenyltriazol-1-yl)oxan-3-yl]sulfanyl-5-methoxy-4-(4-pyridin-3-yltriazol-1-yl)oxan-3-ol

C57H66N14O12S2 — CID 160561493

IUPAC[4-azido-6-[4-hydroxy-5-(4-phenyltriazol-1-yl)oxan-3-yl]sulfanyl-5-methoxy-3-methyloxan-2-yl]methyl acetate;3-ethynylpyridine;2-(hydroxymethyl)-6-[4-hydroxy-5-(4-phenyltriazol-1-yl)oxan-3-yl]sulfanyl-5-methoxy-4-(4-pyridin-3-yltriazol-1-yl)oxan-3-ol
SMILESC#Cc1cccnc1.COC1C(SC2COCC(n3cc(-c4ccccc4)nn3)C2O)OC(CO)C(O)C1n1cc(-c2cccnc2)nn1.COC1C(SC2COCC(n3cc(-c4ccccc4)nn3)C2O)OC(COC(C)=O)C(C)C1N=[N+]=[N-]
InChIInChI=1S/C27H31N7O6S.C23H30N6O6S.C7H5N/c1-38-26-23(34-12-19(30-32-34)17-8-5-9-28-10-17)25(37)21(13-35)40-27(26)41-22-15-39-14-20(24(22)36)33-11-18(29-31-33)16-6-3-2-4-7-16;1-13-18(11-34-14(2)30)35-23(22(32-3)20(13)26-27-24)36-19-12-33-10-17(21(19)31)29-9-16(25-28-29)15-7-5-4-6-8-15;1-2-7-4-3-5-8-6-7/h2-12,20-27,35-37H,13-15H2,1H3;4-9,13,17-23,31H,10-12H2,1-3H3;1,3-6H
InChIKeyQZJHUPYQGCYGCX-UHFFFAOYSA-N
MW1203.37 g/mol
LogP4.63
Rot. Bonds16

About [4-azido-6-[4-hydroxy-5-(4-phenyltriazol-1-yl)oxan-3-yl]sulfanyl-5-methoxy-3-methyloxan-2-yl]methyl acetate;3-ethynylpyridine;2-(hydroxymethyl)-6-[4-hydroxy-5-(4-phenyltriazol-1-yl)oxan-3-yl]sulfanyl-5-methoxy-4-(4-pyridin-3-yltriazol-1-yl)oxan-3-ol

[4-azido-6-[4-hydroxy-5-(4-phenyltriazol-1-yl)oxan-3-yl]sulfanyl-5-methoxy-3-methyloxan-2-yl]methyl acetate;3-ethynylpyridine;2-(hydroxymethyl)-6-[4-hydroxy-5-(4-phenyltriazol-1-yl)oxan-3-yl]sulfanyl-5-methoxy-4-(4-pyridin-3-yltriazol-1-yl)oxan-3-ol (PubChem CID 160561493) has the molecular formula C57H66N14O12S2 and a molecular weight of 1203.37 g/mol. Its IUPAC name is [4-azido-6-[4-hydroxy-5-(4-phenyltriazol-1-yl)oxan-3-yl]sulfanyl-5-methoxy-3-methyloxan-2-yl]methyl acetate;3-ethynylpyridine;2-(hydroxymethyl)-6-[4-hydroxy-5-(4-phenyltriazol-1-yl)oxan-3-yl]sulfanyl-5-methoxy-4-(4-pyridin-3-yltriazol-1-yl)oxan-3-ol.

Molecular Properties

Compound Name[4-azido-6-[4-hydroxy-5-(4-phenyltriazol-1-yl)oxan-3-yl]sulfanyl-5-methoxy-3-methyloxan-2-yl]methyl acetate;3-ethynylpyridine;2-(hydroxymethyl)-6-[4-hydroxy-5-(4-phenyltriazol-1-yl)oxan-3-yl]sulfanyl-5-methoxy-4-(4-pyridin-3-yltriazol-1-yl)oxan-3-ol
PubChem CID160561493
Molecular FormulaC57H66N14O12S2
Molecular Weight1203.37 g/mol
Exact Mass1202.44
IUPAC Name[4-azido-6-[4-hydroxy-5-(4-phenyltriazol-1-yl)oxan-3-yl]sulfanyl-5-methoxy-3-methyloxan-2-yl]methyl acetate;3-ethynylpyridine;2-(hydroxymethyl)-6-[4-hydroxy-5-(4-phenyltriazol-1-yl)oxan-3-yl]sulfanyl-5-methoxy-4-(4-pyridin-3-yltriazol-1-yl)oxan-3-ol
SMILESC#Cc1cccnc1.COC1C(SC2COCC(n3cc(-c4ccccc4)nn3)C2O)OC(CO)C(O)C1n1cc(-c2cccnc2)nn1.COC1C(SC2COCC(n3cc(-c4ccccc4)nn3)C2O)OC(COC(C)=O)C(C)C1N=[N+]=[N-]
InChIInChI=1S/C27H31N7O6S.C23H30N6O6S.C7H5N/c1-38-26-23(34-12-19(30-32-34)17-8-5-9-28-10-17)25(37)21(13-35)40-27(26)41-22-15-39-14-20(24(22)36)33-11-18(29-31-33)16-6-3-2-4-7-16;1-13-18(11-34-14(2)30)35-23(22(32-3)20(13)26-27-24)36-19-12-33-10-17(21(19)31)29-9-16(25-28-29)15-7-5-4-6-8-15;1-2-7-4-3-5-8-6-7/h2-12,20-27,35-37H,13-15H2,1H3;4-9,13,17-23,31H,10-12H2,1-3H3;1,3-6H
InChIKeyQZJHUPYQGCYGCX-UHFFFAOYSA-N
XLogP4.63
TPSA329.27 Ų
H-Bond Donors4
H-Bond Acceptors26
Rotatable Bonds16
Heavy Atoms85
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001203.37
LogP ≤ 54.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1026

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': 'quaternary_nitrogen_3', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze [4-azido-6-[4-hydroxy-5-(4-phenyltriazol-1-yl)oxan-3-yl]sulfanyl-5-methoxy-3-methyloxan-2-yl]methyl acetate;3-ethynylpyridine;2-(hydroxymethyl)-6-[4-hydroxy-5-(4-phenyltriazol-1-yl)oxan-3-yl]sulfanyl-5-methoxy-4-(4-pyridin-3-yltriazol-1-yl)oxan-3-ol with MolForge

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Launch Full Analysis

Related Compounds

sodium;[6-(5-azido-4-hydroxyoxan-3-yl)sulfanyl-5-methoxy-3-methyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate;6-ethynylpyridine-2-carbonitrile;[6-[4-hydroxy-5-[4-(6-isocyano-2-pyridinyl)triazol-1-yl]oxan-3-yl]sulfanyl-5-methoxy-3-methyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate;methanolate;methyl 6-[1-[4-hydroxy-5-[5-hydroxy-6-(hydroxymethyl)-3-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanyloxan-3-yl]triazol-4-yl]pyridine-2-carboxylate
CID 161187706
[3-acetyloxy-6-[(3R,4R,5S)-4-acetyloxy-5-(4-phenyltriazol-1-yl)oxan-3-yl]sulfanyl-4-amino-5-methoxyoxan-2-yl]methyl acetate
CID 166790782
(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[(3R,4R,5S)-4-hydroxy-5-(4-pyrimidin-5-yltriazol-1-yl)oxan-3-yl]sulfanyl-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol
CID 155797796
(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[(3R,4R,5S)-4-hydroxy-5-(4-pyridin-2-yltriazol-1-yl)oxan-3-yl]sulfanyl-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol
CID 155797775
[(2R,3R,4S,5R,6S)-3-acetyloxy-6-[(3R,4R,5S)-4-hydroxy-5-[4-(3-hydroxyphenyl)triazol-1-yl]oxan-3-yl]sulfanyl-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate
CID 156654215
methyl 2-[(2R,3R,4S,5R,6S)-3-acetyloxy-6-[(3R,4R,5S)-4-hydroxy-5-(4-phenyltriazol-1-yl)oxan-3-yl]sulfanyl-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]acetate
CID 162393001
[(2R,3R,4S,5R,6S)-3-acetyloxy-6-[(3R,4R,5S)-5-[4-(3-chlorophenyl)triazol-1-yl]-4-hydroxyoxan-3-yl]sulfanyl-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate
CID 156654212
2-(hydroxymethyl)-6-[4-hydroxy-5-[4-[2-(trifluoromethyl)pyrimidin-5-yl]triazol-1-yl]oxan-3-yl]sulfanyl-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol
CID 159959639
[3-acetyloxy-6-[5-(4-cyclohexyltriazol-1-yl)-4-hydroxyoxan-3-yl]sulfanyl-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate
CID 166803593
(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[(3R,4R,5S)-4-hydroxy-5-[4-(oxan-4-yl)triazol-1-yl]oxan-3-yl]sulfanyl-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol
CID 155797760
methyl 2-[(2R,3R,4S,5R,6S)-3-acetyloxy-6-[(3R,4R,5S)-5-azido-4-hydroxyoxan-3-yl]sulfanyl-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]acetate
CID 162392997
[(3R,4R,6R)-3-acetyloxy-4-azido-6-bromo-5-methyloxan-2-yl]methyl acetate;[(2R,5R)-3-acetyloxy-4-azido-6-[(2S,4S,5R)-3,5-diacetyloxy-6-(acetyloxymethyl)-4-azidooxan-2-yl]sulfanyl-5-methyloxan-2-yl]methyl acetate;[(2R,5R)-3-acetyloxy-6-[(2S,4S,5R)-3,5-diacetyloxy-6-(acetyloxymethyl)-4-[4-(3-fluorophenyl)triazol-1-yl]oxan-2-yl]sulfanyl-4-[4-(3-fluorophenyl)triazol-1-yl]-5-methyloxan-2-yl]methyl acetate;(2S,4S,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;iodoform;iodomethane;iodomethane;methane;[(3R,4S,6S)-3,5,6-triacetyloxy-4-azidooxan-2-yl]methyl acetate;vanadium;hydroiodide
CID 167695668

Frequently Asked Questions

What is the IUPAC name of [4-azido-6-[4-hydroxy-5-(4-phenyltriazol-1-yl)oxan-3-yl]sulfanyl-5-methoxy-3-methyloxan-2-yl]methyl acetate;3-ethynylpyridine;2-(hydroxymethyl)-6-[4-hydroxy-5-(4-phenyltriazol-1-yl)oxan-3-yl]sulfanyl-5-methoxy-4-(4-pyridin-3-yltriazol-1-yl)oxan-3-ol?
The IUPAC name of [4-azido-6-[4-hydroxy-5-(4-phenyltriazol-1-yl)oxan-3-yl]sulfanyl-5-methoxy-3-methyloxan-2-yl]methyl acetate;3-ethynylpyridine;2-(hydroxymethyl)-6-[4-hydroxy-5-(4-phenyltriazol-1-yl)oxan-3-yl]sulfanyl-5-methoxy-4-(4-pyridin-3-yltriazol-1-yl)oxan-3-ol (CID 160561493) is [4-azido-6-[4-hydroxy-5-(4-phenyltriazol-1-yl)oxan-3-yl]sulfanyl-5-methoxy-3-methyloxan-2-yl]methyl acetate;3-ethynylpyridine;2-(hydroxymethyl)-6-[4-hydroxy-5-(4-phenyltriazol-1-yl)oxan-3-yl]sulfanyl-5-methoxy-4-(4-pyridin-3-yltriazol-1-yl)oxan-3-ol.
What is the SMILES notation for [4-azido-6-[4-hydroxy-5-(4-phenyltriazol-1-yl)oxan-3-yl]sulfanyl-5-methoxy-3-methyloxan-2-yl]methyl acetate;3-ethynylpyridine;2-(hydroxymethyl)-6-[4-hydroxy-5-(4-phenyltriazol-1-yl)oxan-3-yl]sulfanyl-5-methoxy-4-(4-pyridin-3-yltriazol-1-yl)oxan-3-ol?
The canonical SMILES for [4-azido-6-[4-hydroxy-5-(4-phenyltriazol-1-yl)oxan-3-yl]sulfanyl-5-methoxy-3-methyloxan-2-yl]methyl acetate;3-ethynylpyridine;2-(hydroxymethyl)-6-[4-hydroxy-5-(4-phenyltriazol-1-yl)oxan-3-yl]sulfanyl-5-methoxy-4-(4-pyridin-3-yltriazol-1-yl)oxan-3-ol is C#Cc1cccnc1.COC1C(SC2COCC(n3cc(-c4ccccc4)nn3)C2O)OC(CO)C(O)C1n1cc(-c2cccnc2)nn1.COC1C(SC2COCC(n3cc(-c4ccccc4)nn3)C2O)OC(COC(C)=O)C(C)C1N=[N+]=[N-].
What is the InChIKey of [4-azido-6-[4-hydroxy-5-(4-phenyltriazol-1-yl)oxan-3-yl]sulfanyl-5-methoxy-3-methyloxan-2-yl]methyl acetate;3-ethynylpyridine;2-(hydroxymethyl)-6-[4-hydroxy-5-(4-phenyltriazol-1-yl)oxan-3-yl]sulfanyl-5-methoxy-4-(4-pyridin-3-yltriazol-1-yl)oxan-3-ol?
The InChIKey is QZJHUPYQGCYGCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N7O6S.C23H30N6O6S.C7H5N/c1-38-26-23(34-12-19(30-32-34)17-8-5-9-28-10-17)25(37)21(13-35)40-27(26)41-22-15-39-14-20(24(22)36)33-11-18(29-31-33)16-6-3-2-4-7-16;1-13-18(11-34-14(2)30)35-23(22(32-3)20(13)26-27-24)36-19-12-33-10-17(21(19)31)29-9-16(25-28-29)15-7-5-4-6-8-15;1-2-7-4-3-5-8-6-7/h2-12,20-27,35-37H,13-15H2,1H3;4-9,13,17-23,31H,10-12H2,1-3H3;1,3-6H.
What are the key properties of [4-azido-6-[4-hydroxy-5-(4-phenyltriazol-1-yl)oxan-3-yl]sulfanyl-5-methoxy-3-methyloxan-2-yl]methyl acetate;3-ethynylpyridine;2-(hydroxymethyl)-6-[4-hydroxy-5-(4-phenyltriazol-1-yl)oxan-3-yl]sulfanyl-5-methoxy-4-(4-pyridin-3-yltriazol-1-yl)oxan-3-ol?
[4-azido-6-[4-hydroxy-5-(4-phenyltriazol-1-yl)oxan-3-yl]sulfanyl-5-methoxy-3-methyloxan-2-yl]methyl acetate;3-ethynylpyridine;2-(hydroxymethyl)-6-[4-hydroxy-5-(4-phenyltriazol-1-yl)oxan-3-yl]sulfanyl-5-methoxy-4-(4-pyridin-3-yltriazol-1-yl)oxan-3-ol has a molecular weight of 1203.37 g/mol, XLogP of 4.63, 16 rotatable bonds, 4 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for [4-azido-6-[4-hydroxy-5-(4-phenyltriazol-1-yl)oxan-3-yl]sulfanyl-5-methoxy-3-methyloxan-2-yl]methyl acetate;3-ethynylpyridine;2-(hydroxymethyl)-6-[4-hydroxy-5-(4-phenyltriazol-1-yl)oxan-3-yl]sulfanyl-5-methoxy-4-(4-pyridin-3-yltriazol-1-yl)oxan-3-ol is sourced from PubChem (CID 160561493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).