(3S,4S,6S)-2-(azidomethyl)-6-methoxyoxane-3,4,5-triol;[(3R,4S,6R)-3,5-diacetyloxy-6-azido-4-methyloxan-2-yl]methyl acetate;[(3S,4S,6R)-3,5-diacetyloxy-6-azido-4-methyloxan-2-yl]methyl acetate

C33H51N9O19 — CID 162047281

IUPAC(3S,4S,6S)-2-(azidomethyl)-6-methoxyoxane-3,4,5-triol;[(3R,4S,6R)-3,5-diacetyloxy-6-azido-4-methyloxan-2-yl]methyl acetate;[(3S,4S,6R)-3,5-diacetyloxy-6-azido-4-methyloxan-2-yl]methyl acetate
SMILESCC(=O)OCC1O[C@@H](N=[N+]=[N-])C(OC(C)=O)[C@@H](C)[C@@H]1OC(C)=O.CC(=O)OCC1O[C@@H](N=[N+]=[N-])C(OC(C)=O)[C@@H](C)[C@H]1OC(C)=O.CO[C@H]1OC(CN=[N+]=[N-])[C@@H](O)[C@H](O)C1O
InChIInChI=1S/2C13H19N3O7.C7H13N3O5/c2*1-6-11(21-8(3)18)10(5-20-7(2)17)23-13(15-16-14)12(6)22-9(4)19;1-14-7-6(13)5(12)4(11)3(15-7)2-9-10-8/h2*6,10-13H,5H2,1-4H3;3-7,11-13H,2H2,1H3/t6-,10?,11+,12?,13+;6-,10?,11-,12?,13+;3?,4-,5+,6?,7+/m001/s1
InChIKeyYYBHLXPBBGGZEX-ANUYFXMWSA-N
MW877.81 g/mol
LogP0.92
Rot. Bonds13

About (3S,4S,6S)-2-(azidomethyl)-6-methoxyoxane-3,4,5-triol;[(3R,4S,6R)-3,5-diacetyloxy-6-azido-4-methyloxan-2-yl]methyl acetate;[(3S,4S,6R)-3,5-diacetyloxy-6-azido-4-methyloxan-2-yl]methyl acetate

(3S,4S,6S)-2-(azidomethyl)-6-methoxyoxane-3,4,5-triol;[(3R,4S,6R)-3,5-diacetyloxy-6-azido-4-methyloxan-2-yl]methyl acetate;[(3S,4S,6R)-3,5-diacetyloxy-6-azido-4-methyloxan-2-yl]methyl acetate (PubChem CID 162047281) has the molecular formula C33H51N9O19 and a molecular weight of 877.81 g/mol. Its IUPAC name is (3S,4S,6S)-2-(azidomethyl)-6-methoxyoxane-3,4,5-triol;[(3R,4S,6R)-3,5-diacetyloxy-6-azido-4-methyloxan-2-yl]methyl acetate;[(3S,4S,6R)-3,5-diacetyloxy-6-azido-4-methyloxan-2-yl]methyl acetate.

Molecular Properties

Compound Name(3S,4S,6S)-2-(azidomethyl)-6-methoxyoxane-3,4,5-triol;[(3R,4S,6R)-3,5-diacetyloxy-6-azido-4-methyloxan-2-yl]methyl acetate;[(3S,4S,6R)-3,5-diacetyloxy-6-azido-4-methyloxan-2-yl]methyl acetate
PubChem CID162047281
Molecular FormulaC33H51N9O19
Molecular Weight877.81 g/mol
Exact Mass877.33
IUPAC Name(3S,4S,6S)-2-(azidomethyl)-6-methoxyoxane-3,4,5-triol;[(3R,4S,6R)-3,5-diacetyloxy-6-azido-4-methyloxan-2-yl]methyl acetate;[(3S,4S,6R)-3,5-diacetyloxy-6-azido-4-methyloxan-2-yl]methyl acetate
SMILESCC(=O)OCC1O[C@@H](N=[N+]=[N-])C(OC(C)=O)[C@@H](C)[C@@H]1OC(C)=O.CC(=O)OCC1O[C@@H](N=[N+]=[N-])C(OC(C)=O)[C@@H](C)[C@H]1OC(C)=O.CO[C@H]1OC(CN=[N+]=[N-])[C@@H](O)[C@H](O)C1O
InChIInChI=1S/2C13H19N3O7.C7H13N3O5/c2*1-6-11(21-8(3)18)10(5-20-7(2)17)23-13(15-16-14)12(6)22-9(4)19;1-14-7-6(13)5(12)4(11)3(15-7)2-9-10-8/h2*6,10-13H,5H2,1-4H3;3-7,11-13H,2H2,1H3/t6-,10?,11+,12?,13+;6-,10?,11-,12?,13+;3?,4-,5+,6?,7+/m001/s1
InChIKeyYYBHLXPBBGGZEX-ANUYFXMWSA-N
XLogP0.92
TPSA401.69 Ų
H-Bond Donors3
H-Bond Acceptors22
Rotatable Bonds13
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500877.81
LogP ≤ 50.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1022

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 (3S,4S,6S)-2-(azidomethyl)-6-methoxyoxane-3,4,5-triol;[(3R,4S,6R)-3,5-diacetyloxy-6-azido-4-methyloxan-2-yl]methyl acetate;[(3S,4S,6R)-3,5-diacetyloxy-6-azido-4-methyloxan-2-yl]methyl acetate with MolForge

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Related Compounds

[(2S,3S,4S,5R,6R)-3,4-diacetyloxy-6-azido-5-hydroxyoxan-2-yl]methyl acetate
CID 44626127
[(2R,3R,4S,5S)-3,4-diacetyloxy-5-azidooxolan-2-yl]methyl acetate
CID 121222491
[(3S,6R)-3,4,5-triacetyloxy-6-azidooxan-2-yl]methyl acetate
CID 59475537
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-azidooxan-2-yl]methyl acetate
CID 2725013
(3-acetyloxy-4-hydroxy-6-methoxy-5-methyloxan-2-yl)methyl acetate
CID 59701764
(2R,4S,5S,6R)-2-(azidomethyl)-6-methoxyoxane-3,4,5-triol
CID 91094660
[(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-azido-3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 2725016
[(3R,4R,6R)-4,5-diacetyloxy-6-azido-3-[(2S,4S,5S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 71205205
[(3R,4R,6S)-4,5-diacetyloxy-6-azido-3-[(2R,4R,5R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2R,4R,5R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2R,4R,5R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2R,4R,5R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2R,4R,5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyoxan-2-yl]oxyoxan-2-yl]oxyoxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 88979172
(2R,3R,4R,5S)-2-(azidomethyl)-5-methoxyoxolane-3,4-diol
CID 130763721
[(2R,3S,4R,5R,6S)-5-acetamido-3,4-diacetyloxy-6-azidooxan-2-yl]methyl acetate
CID 10872393
[(3S,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl acetate
CID 70987499

Frequently Asked Questions

What is the IUPAC name of (3S,4S,6S)-2-(azidomethyl)-6-methoxyoxane-3,4,5-triol;[(3R,4S,6R)-3,5-diacetyloxy-6-azido-4-methyloxan-2-yl]methyl acetate;[(3S,4S,6R)-3,5-diacetyloxy-6-azido-4-methyloxan-2-yl]methyl acetate?
The IUPAC name of (3S,4S,6S)-2-(azidomethyl)-6-methoxyoxane-3,4,5-triol;[(3R,4S,6R)-3,5-diacetyloxy-6-azido-4-methyloxan-2-yl]methyl acetate;[(3S,4S,6R)-3,5-diacetyloxy-6-azido-4-methyloxan-2-yl]methyl acetate (CID 162047281) is (3S,4S,6S)-2-(azidomethyl)-6-methoxyoxane-3,4,5-triol;[(3R,4S,6R)-3,5-diacetyloxy-6-azido-4-methyloxan-2-yl]methyl acetate;[(3S,4S,6R)-3,5-diacetyloxy-6-azido-4-methyloxan-2-yl]methyl acetate.
What is the SMILES notation for (3S,4S,6S)-2-(azidomethyl)-6-methoxyoxane-3,4,5-triol;[(3R,4S,6R)-3,5-diacetyloxy-6-azido-4-methyloxan-2-yl]methyl acetate;[(3S,4S,6R)-3,5-diacetyloxy-6-azido-4-methyloxan-2-yl]methyl acetate?
The canonical SMILES for (3S,4S,6S)-2-(azidomethyl)-6-methoxyoxane-3,4,5-triol;[(3R,4S,6R)-3,5-diacetyloxy-6-azido-4-methyloxan-2-yl]methyl acetate;[(3S,4S,6R)-3,5-diacetyloxy-6-azido-4-methyloxan-2-yl]methyl acetate is CC(=O)OCC1O[C@@H](N=[N+]=[N-])C(OC(C)=O)[C@@H](C)[C@@H]1OC(C)=O.CC(=O)OCC1O[C@@H](N=[N+]=[N-])C(OC(C)=O)[C@@H](C)[C@H]1OC(C)=O.CO[C@H]1OC(CN=[N+]=[N-])[C@@H](O)[C@H](O)C1O.
What is the InChIKey of (3S,4S,6S)-2-(azidomethyl)-6-methoxyoxane-3,4,5-triol;[(3R,4S,6R)-3,5-diacetyloxy-6-azido-4-methyloxan-2-yl]methyl acetate;[(3S,4S,6R)-3,5-diacetyloxy-6-azido-4-methyloxan-2-yl]methyl acetate?
The InChIKey is YYBHLXPBBGGZEX-ANUYFXMWSA-N. The full InChI is InChI=1S/2C13H19N3O7.C7H13N3O5/c2*1-6-11(21-8(3)18)10(5-20-7(2)17)23-13(15-16-14)12(6)22-9(4)19;1-14-7-6(13)5(12)4(11)3(15-7)2-9-10-8/h2*6,10-13H,5H2,1-4H3;3-7,11-13H,2H2,1H3/t6-,10?,11+,12?,13+;6-,10?,11-,12?,13+;3?,4-,5+,6?,7+/m001/s1.
What are the key properties of (3S,4S,6S)-2-(azidomethyl)-6-methoxyoxane-3,4,5-triol;[(3R,4S,6R)-3,5-diacetyloxy-6-azido-4-methyloxan-2-yl]methyl acetate;[(3S,4S,6R)-3,5-diacetyloxy-6-azido-4-methyloxan-2-yl]methyl acetate?
(3S,4S,6S)-2-(azidomethyl)-6-methoxyoxane-3,4,5-triol;[(3R,4S,6R)-3,5-diacetyloxy-6-azido-4-methyloxan-2-yl]methyl acetate;[(3S,4S,6R)-3,5-diacetyloxy-6-azido-4-methyloxan-2-yl]methyl acetate has a molecular weight of 877.81 g/mol, XLogP of 0.92, 13 rotatable bonds, 3 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S,6S)-2-(azidomethyl)-6-methoxyoxane-3,4,5-triol;[(3R,4S,6R)-3,5-diacetyloxy-6-azido-4-methyloxan-2-yl]methyl acetate;[(3S,4S,6R)-3,5-diacetyloxy-6-azido-4-methyloxan-2-yl]methyl acetate is sourced from PubChem (CID 162047281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).