[(2R,3R,4S)-4-acetyloxy-3-[(2R,4R,5R,6S)-4-acetyloxy-3-azido-6-(azidomethyl)-5-hydroxyoxan-2-yl]oxy-5-(3-hydroxypropyl)oxolan-2-yl]methyl acetate

C20H30N6O11 — CID 167267436

IUPAC[(2R,3R,4S)-4-acetyloxy-3-[(2R,4R,5R,6S)-4-acetyloxy-3-azido-6-(azidomethyl)-5-hydroxyoxan-2-yl]oxy-5-(3-hydroxypropyl)oxolan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1OC(CCCO)[C@H](OC(C)=O)[C@@H]1O[C@H]1O[C@@H](CN=[N+]=[N-])[C@@H](O)[C@H](OC(C)=O)C1N=[N+]=[N-]
InChIInChI=1S/C20H30N6O11/c1-9(28)32-8-14-18(17(33-10(2)29)12(35-14)5-4-6-27)37-20-15(24-26-22)19(34-11(3)30)16(31)13(36-20)7-23-25-21/h12-20,27,31H,4-8H2,1-3H3/t12?,13-,14+,15?,16+,17-,18+,19+,20+/m0/s1
InChIKeyCTXRUUVHSYTAKM-XNYJAIFWSA-N
MW530.49 g/mol
LogP0.41
Rot. Bonds12

About [(2R,3R,4S)-4-acetyloxy-3-[(2R,4R,5R,6S)-4-acetyloxy-3-azido-6-(azidomethyl)-5-hydroxyoxan-2-yl]oxy-5-(3-hydroxypropyl)oxolan-2-yl]methyl acetate

[(2R,3R,4S)-4-acetyloxy-3-[(2R,4R,5R,6S)-4-acetyloxy-3-azido-6-(azidomethyl)-5-hydroxyoxan-2-yl]oxy-5-(3-hydroxypropyl)oxolan-2-yl]methyl acetate (PubChem CID 167267436) has the molecular formula C20H30N6O11 and a molecular weight of 530.49 g/mol. Its IUPAC name is [(2R,3R,4S)-4-acetyloxy-3-[(2R,4R,5R,6S)-4-acetyloxy-3-azido-6-(azidomethyl)-5-hydroxyoxan-2-yl]oxy-5-(3-hydroxypropyl)oxolan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4S)-4-acetyloxy-3-[(2R,4R,5R,6S)-4-acetyloxy-3-azido-6-(azidomethyl)-5-hydroxyoxan-2-yl]oxy-5-(3-hydroxypropyl)oxolan-2-yl]methyl acetate
PubChem CID167267436
Molecular FormulaC20H30N6O11
Molecular Weight530.49 g/mol
Exact Mass530.20
IUPAC Name[(2R,3R,4S)-4-acetyloxy-3-[(2R,4R,5R,6S)-4-acetyloxy-3-azido-6-(azidomethyl)-5-hydroxyoxan-2-yl]oxy-5-(3-hydroxypropyl)oxolan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1OC(CCCO)[C@H](OC(C)=O)[C@@H]1O[C@H]1O[C@@H](CN=[N+]=[N-])[C@@H](O)[C@H](OC(C)=O)C1N=[N+]=[N-]
InChIInChI=1S/C20H30N6O11/c1-9(28)32-8-14-18(17(33-10(2)29)12(35-14)5-4-6-27)37-20-15(24-26-22)19(34-11(3)30)16(31)13(36-20)7-23-25-21/h12-20,27,31H,4-8H2,1-3H3/t12?,13-,14+,15?,16+,17-,18+,19+,20+/m0/s1
InChIKeyCTXRUUVHSYTAKM-XNYJAIFWSA-N
XLogP0.41
TPSA244.57 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.49
LogP ≤ 50.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

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,3R,4S)-4-acetyloxy-3-[(2R,4R,5R,6S)-4-acetyloxy-3-azido-6-(azidomethyl)-5-hydroxyoxan-2-yl]oxy-5-(3-hydroxypropyl)oxolan-2-yl]methyl acetate with MolForge

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Related Compounds

[(2R,3R,4R,5R,6R)-4-acetyloxy-6-[(1R,2S,3S,4R,5S,6S)-5-acetyloxy-2,4-diazido-3,6-dihydroxycyclohexyl]oxy-5-azido-2-(azidomethyl)oxan-3-yl] acetate
CID 102321964
[(2R,3S,4R,5R,6R)-4,6-diacetyloxy-5-azido-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 12821207
[4-acetyloxy-3-[4-acetyloxy-3-azido-6-(azidomethyl)oxan-2-yl]oxy-5-hydroxyoxolan-2-yl]methyl acetate
CID 164843882
[(2R,3S,4R,5R,6S)-4-acetyloxy-5-azido-6-carbamoyl-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 56615439
[(3R,6R)-3,5,6-triacetyloxy-4-azidooxan-2-yl]methyl acetate
CID 70948130
[(2S,3S,4S,5R,6S)-3,4-diacetyloxy-5-azido-6-hydroxyoxan-2-yl]methyl acetate
CID 124747063
[(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
[(2S)-2-acetyloxy-4,6-diazido-3-[(4R)-4,5-diacetyloxy-3-azido-6-(azidomethyl)oxan-2-yl]oxycyclohexyl] acetate
CID 135016662
[(1S,2S,3R,4S,6R)-2-acetyloxy-4,6-diazido-3-[(2R,3R,4R,5R,6R)-4,5-diacetyloxy-3-azido-6-(azidomethyl)oxan-2-yl]oxycyclohexyl] acetate
CID 102318487
[(2R,3S,4R,5S,6S)-3,4-diacetyloxy-5-azido-6-nitrooxyoxan-2-yl]methyl acetate
CID 54550672

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S)-4-acetyloxy-3-[(2R,4R,5R,6S)-4-acetyloxy-3-azido-6-(azidomethyl)-5-hydroxyoxan-2-yl]oxy-5-(3-hydroxypropyl)oxolan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4S)-4-acetyloxy-3-[(2R,4R,5R,6S)-4-acetyloxy-3-azido-6-(azidomethyl)-5-hydroxyoxan-2-yl]oxy-5-(3-hydroxypropyl)oxolan-2-yl]methyl acetate (CID 167267436) is [(2R,3R,4S)-4-acetyloxy-3-[(2R,4R,5R,6S)-4-acetyloxy-3-azido-6-(azidomethyl)-5-hydroxyoxan-2-yl]oxy-5-(3-hydroxypropyl)oxolan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4S)-4-acetyloxy-3-[(2R,4R,5R,6S)-4-acetyloxy-3-azido-6-(azidomethyl)-5-hydroxyoxan-2-yl]oxy-5-(3-hydroxypropyl)oxolan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4S)-4-acetyloxy-3-[(2R,4R,5R,6S)-4-acetyloxy-3-azido-6-(azidomethyl)-5-hydroxyoxan-2-yl]oxy-5-(3-hydroxypropyl)oxolan-2-yl]methyl acetate is CC(=O)OC[C@H]1OC(CCCO)[C@H](OC(C)=O)[C@@H]1O[C@H]1O[C@@H](CN=[N+]=[N-])[C@@H](O)[C@H](OC(C)=O)C1N=[N+]=[N-].
What is the InChIKey of [(2R,3R,4S)-4-acetyloxy-3-[(2R,4R,5R,6S)-4-acetyloxy-3-azido-6-(azidomethyl)-5-hydroxyoxan-2-yl]oxy-5-(3-hydroxypropyl)oxolan-2-yl]methyl acetate?
The InChIKey is CTXRUUVHSYTAKM-XNYJAIFWSA-N. The full InChI is InChI=1S/C20H30N6O11/c1-9(28)32-8-14-18(17(33-10(2)29)12(35-14)5-4-6-27)37-20-15(24-26-22)19(34-11(3)30)16(31)13(36-20)7-23-25-21/h12-20,27,31H,4-8H2,1-3H3/t12?,13-,14+,15?,16+,17-,18+,19+,20+/m0/s1.
What are the key properties of [(2R,3R,4S)-4-acetyloxy-3-[(2R,4R,5R,6S)-4-acetyloxy-3-azido-6-(azidomethyl)-5-hydroxyoxan-2-yl]oxy-5-(3-hydroxypropyl)oxolan-2-yl]methyl acetate?
[(2R,3R,4S)-4-acetyloxy-3-[(2R,4R,5R,6S)-4-acetyloxy-3-azido-6-(azidomethyl)-5-hydroxyoxan-2-yl]oxy-5-(3-hydroxypropyl)oxolan-2-yl]methyl acetate has a molecular weight of 530.49 g/mol, XLogP of 0.41, 12 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S)-4-acetyloxy-3-[(2R,4R,5R,6S)-4-acetyloxy-3-azido-6-(azidomethyl)-5-hydroxyoxan-2-yl]oxy-5-(3-hydroxypropyl)oxolan-2-yl]methyl acetate is sourced from PubChem (CID 167267436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).