[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2R,3S,4R,5R,6R)-2-(acetyloxymethyl)-5-azido-4-hydroxy-6-phenylsulfanyloxan-3-yl]oxyoxan-2-yl]methyl acetate

C28H35N3O14S — CID 10876119

IUPAC[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2R,3S,4R,5R,6R)-2-(acetyloxymethyl)-5-azido-4-hydroxy-6-phenylsulfanyloxan-3-yl]oxyoxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](N=[N+]=[N-])[C@@H](Sc3ccccc3)O[C@@H]2COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C28H35N3O14S/c1-13(32)38-11-19-23(22(37)21(30-31-29)28(44-19)46-18-9-7-6-8-10-18)45-27-26(42-17(5)36)25(41-16(4)35)24(40-15(3)34)20(43-27)12-39-14(2)33/h6-10,19-28,37H,11-12H2,1-5H3/t19-,20-,21-,22-,23-,24+,25+,26-,27+,28-/m1/s1
InChIKeyFITZTFJUZKAYAM-PQTXMOTQSA-N
MW669.66 g/mol
LogP1.57
Rot. Bonds12

About [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2R,3S,4R,5R,6R)-2-(acetyloxymethyl)-5-azido-4-hydroxy-6-phenylsulfanyloxan-3-yl]oxyoxan-2-yl]methyl acetate

[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2R,3S,4R,5R,6R)-2-(acetyloxymethyl)-5-azido-4-hydroxy-6-phenylsulfanyloxan-3-yl]oxyoxan-2-yl]methyl acetate (PubChem CID 10876119) has the molecular formula C28H35N3O14S and a molecular weight of 669.66 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2R,3S,4R,5R,6R)-2-(acetyloxymethyl)-5-azido-4-hydroxy-6-phenylsulfanyloxan-3-yl]oxyoxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2R,3S,4R,5R,6R)-2-(acetyloxymethyl)-5-azido-4-hydroxy-6-phenylsulfanyloxan-3-yl]oxyoxan-2-yl]methyl acetate
PubChem CID10876119
Molecular FormulaC28H35N3O14S
Molecular Weight669.66 g/mol
Exact Mass669.18
IUPAC Name[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2R,3S,4R,5R,6R)-2-(acetyloxymethyl)-5-azido-4-hydroxy-6-phenylsulfanyloxan-3-yl]oxyoxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](N=[N+]=[N-])[C@@H](Sc3ccccc3)O[C@@H]2COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C28H35N3O14S/c1-13(32)38-11-19-23(22(37)21(30-31-29)28(44-19)46-18-9-7-6-8-10-18)45-27-26(42-17(5)36)25(41-16(4)35)24(40-15(3)34)20(43-27)12-39-14(2)33/h6-10,19-28,37H,11-12H2,1-5H3/t19-,20-,21-,22-,23-,24+,25+,26-,27+,28-/m1/s1
InChIKeyFITZTFJUZKAYAM-PQTXMOTQSA-N
XLogP1.57
TPSA228.18 Ų
H-Bond Donors1
H-Bond Acceptors16
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.66
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', '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'}

Analyze [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2R,3S,4R,5R,6R)-2-(acetyloxymethyl)-5-azido-4-hydroxy-6-phenylsulfanyloxan-3-yl]oxyoxan-2-yl]methyl acetate with MolForge

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Related Compounds

(2S,5R)-2-[(3S,6R)-6-azido-2-[[4-[ditert-butyl(fluoro)silyl]phenyl]sulfanylmethyl]-4,5-dihydroxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 138966127
[(2R,3S,4R,5R,6R)-3,4-diacetyloxy-5-azido-6-phenylsulfanyloxan-2-yl]methyl acetate
CID 15923061
[(2R,3S,4S,5S,6S)-3,5-diacetyloxy-4-azido-6-phenylsulfanyloxan-2-yl]methyl acetate
CID 16742243
Phenyl-(2,3-di-O-acetyl-beta-D-galactopyranosyl)-1,4-(2,3,6-tri-O-acetyl-1-thio-beta-D-glucopyranoside)
CID 45100520
6-deoxy-Hex2Ac3Ac4Ac(?1-3)6-deoxy-Hex-SPh
CID 146169996
[(2R,3S,4R,5R)-3,4-diacetyloxy-5-azido-6-phenylsulfanyloxan-2-yl]methyl acetate
CID 9866966
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-azido-6-phenylsulfanyloxan-2-yl]methyl acetate
CID 10622189
Actinium;6-(4-amino-5-methoxy-6-methyl-2-phenylsulfanyloxan-3-yl)oxy-5-azido-2-(hydroxymethyl)oxane-3,4-diol
CID 20677818
Actinium;2-[5-azido-6-(benzenesulfinyl)-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 20677822
Glc2Ac3Ac4Ac6Ac(a1-4)Glc(b)-SPh
CID 53852111
(6S,7R,8aR)-7-azido-2-(2-methyldiphosphanyl)-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol
CID 58097838
(3,4-Diacetyloxy-5-azido-6-phenylsulfanyloxan-2-yl)methyl acetate
CID 58908293

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2R,3S,4R,5R,6R)-2-(acetyloxymethyl)-5-azido-4-hydroxy-6-phenylsulfanyloxan-3-yl]oxyoxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2R,3S,4R,5R,6R)-2-(acetyloxymethyl)-5-azido-4-hydroxy-6-phenylsulfanyloxan-3-yl]oxyoxan-2-yl]methyl acetate (CID 10876119) is [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2R,3S,4R,5R,6R)-2-(acetyloxymethyl)-5-azido-4-hydroxy-6-phenylsulfanyloxan-3-yl]oxyoxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2R,3S,4R,5R,6R)-2-(acetyloxymethyl)-5-azido-4-hydroxy-6-phenylsulfanyloxan-3-yl]oxyoxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2R,3S,4R,5R,6R)-2-(acetyloxymethyl)-5-azido-4-hydroxy-6-phenylsulfanyloxan-3-yl]oxyoxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](N=[N+]=[N-])[C@@H](Sc3ccccc3)O[C@@H]2COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O.
What is the InChIKey of [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2R,3S,4R,5R,6R)-2-(acetyloxymethyl)-5-azido-4-hydroxy-6-phenylsulfanyloxan-3-yl]oxyoxan-2-yl]methyl acetate?
The InChIKey is FITZTFJUZKAYAM-PQTXMOTQSA-N. The full InChI is InChI=1S/C28H35N3O14S/c1-13(32)38-11-19-23(22(37)21(30-31-29)28(44-19)46-18-9-7-6-8-10-18)45-27-26(42-17(5)36)25(41-16(4)35)24(40-15(3)34)20(43-27)12-39-14(2)33/h6-10,19-28,37H,11-12H2,1-5H3/t19-,20-,21-,22-,23-,24+,25+,26-,27+,28-/m1/s1.
What are the key properties of [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2R,3S,4R,5R,6R)-2-(acetyloxymethyl)-5-azido-4-hydroxy-6-phenylsulfanyloxan-3-yl]oxyoxan-2-yl]methyl acetate?
[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2R,3S,4R,5R,6R)-2-(acetyloxymethyl)-5-azido-4-hydroxy-6-phenylsulfanyloxan-3-yl]oxyoxan-2-yl]methyl acetate has a molecular weight of 669.66 g/mol, XLogP of 1.57, 12 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2R,3S,4R,5R,6R)-2-(acetyloxymethyl)-5-azido-4-hydroxy-6-phenylsulfanyloxan-3-yl]oxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 10876119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).