[(2R,3S,4R,5R)-3,4-diacetyloxy-5-azido-6-diphenoxyphosphoryloxyoxan-2-yl]methyl acetate

C24H26N3O11P — CID 101353700

IUPAC[(2R,3S,4R,5R)-3,4-diacetyloxy-5-azido-6-diphenoxyphosphoryloxyoxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1OC(OP(=O)(Oc2ccccc2)Oc2ccccc2)[C@H](N=[N+]=[N-])[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C24H26N3O11P/c1-15(28)32-14-20-22(33-16(2)29)23(34-17(3)30)21(26-27-25)24(35-20)38-39(31,36-18-10-6-4-7-11-18)37-19-12-8-5-9-13-19/h4-13,20-24H,14H2,1-3H3/t20-,21-,22-,23-,24?/m1/s1
InChIKeyAEMJMXBIIVFMNO-ZVCDOGERSA-N
MW563.46 g/mol
LogP4.10
Rot. Bonds11

About [(2R,3S,4R,5R)-3,4-diacetyloxy-5-azido-6-diphenoxyphosphoryloxyoxan-2-yl]methyl acetate

[(2R,3S,4R,5R)-3,4-diacetyloxy-5-azido-6-diphenoxyphosphoryloxyoxan-2-yl]methyl acetate (PubChem CID 101353700) has the molecular formula C24H26N3O11P and a molecular weight of 563.46 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-3,4-diacetyloxy-5-azido-6-diphenoxyphosphoryloxyoxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S,4R,5R)-3,4-diacetyloxy-5-azido-6-diphenoxyphosphoryloxyoxan-2-yl]methyl acetate
PubChem CID101353700
Molecular FormulaC24H26N3O11P
Molecular Weight563.46 g/mol
Exact Mass563.13
IUPAC Name[(2R,3S,4R,5R)-3,4-diacetyloxy-5-azido-6-diphenoxyphosphoryloxyoxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1OC(OP(=O)(Oc2ccccc2)Oc2ccccc2)[C@H](N=[N+]=[N-])[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C24H26N3O11P/c1-15(28)32-14-20-22(33-16(2)29)23(34-17(3)30)21(26-27-25)24(35-20)38-39(31,36-18-10-6-4-7-11-18)37-19-12-8-5-9-13-19/h4-13,20-24H,14H2,1-3H3/t20-,21-,22-,23-,24?/m1/s1
InChIKeyAEMJMXBIIVFMNO-ZVCDOGERSA-N
XLogP4.10
TPSA181.65 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.46
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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': 'phosphor', 'substructure': 'N/A'}

Analyze [(2R,3S,4R,5R)-3,4-diacetyloxy-5-azido-6-diphenoxyphosphoryloxyoxan-2-yl]methyl acetate with MolForge

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Related Compounds

[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-diphenoxyphosphoryloxyoxan-2-yl]methyl acetate
CID 15720037
[(2R,3R,4S,5R,6R)-3,5-diacetyloxy-6-diphenoxyphosphoryloxy-4-(2-methylpropoxy)oxan-2-yl]methyl acetate
CID 24806964
[(2R,3S,4R,5R,6R)-3,4-diacetyloxy-5-azido-6-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxyoxan-2-yl]methyl acetate
CID 54576818
[(2R,3S,4R,5R,6R)-3,4-diacetyloxy-5-azido-6-phenylsulfanyloxan-2-yl]methyl acetate
CID 15923061
[(2S,3S,4S,5R,6S)-3,4-diacetyloxy-5-azido-6-hydroxyoxan-2-yl]methyl acetate
CID 124747063
[(3S,4S,6S)-3,6-diacetyloxy-4-azido-5-phenylmethoxyoxan-2-yl]methyl acetate;[(3S,4S,6R)-3,6-diacetyloxy-4-azido-5-phenylmethoxyoxan-2-yl]methyl acetate
CID 158836513
[(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
[(2R,3S,4R,5S,6S)-3,4-diacetyloxy-5-azido-6-nitrooxyoxan-2-yl]methyl acetate
CID 54550672
[(3R,6R)-3,5,6-triacetyloxy-4-azidooxan-2-yl]methyl acetate
CID 70948130
[(2S,3R,4S,5S,6R)-4,5-diacetyloxy-6-diphenoxyphosphoryloxy-3-(formyloxyamino)oxan-2-yl]methyl acetate
CID 118894753
[3,4-diacetyloxy-5-azido-6-[(3-bromo-2-pyridinyl)oxy]oxan-2-yl]methyl acetate
CID 134846397
[(2R,3S,4R,5R,6S)-3,4-diacetyloxy-5-azido-6-[[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]methoxy]oxan-2-yl]methyl acetate
CID 11039487

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-3,4-diacetyloxy-5-azido-6-diphenoxyphosphoryloxyoxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3S,4R,5R)-3,4-diacetyloxy-5-azido-6-diphenoxyphosphoryloxyoxan-2-yl]methyl acetate (CID 101353700) is [(2R,3S,4R,5R)-3,4-diacetyloxy-5-azido-6-diphenoxyphosphoryloxyoxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3S,4R,5R)-3,4-diacetyloxy-5-azido-6-diphenoxyphosphoryloxyoxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3S,4R,5R)-3,4-diacetyloxy-5-azido-6-diphenoxyphosphoryloxyoxan-2-yl]methyl acetate is CC(=O)OC[C@H]1OC(OP(=O)(Oc2ccccc2)Oc2ccccc2)[C@H](N=[N+]=[N-])[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3S,4R,5R)-3,4-diacetyloxy-5-azido-6-diphenoxyphosphoryloxyoxan-2-yl]methyl acetate?
The InChIKey is AEMJMXBIIVFMNO-ZVCDOGERSA-N. The full InChI is InChI=1S/C24H26N3O11P/c1-15(28)32-14-20-22(33-16(2)29)23(34-17(3)30)21(26-27-25)24(35-20)38-39(31,36-18-10-6-4-7-11-18)37-19-12-8-5-9-13-19/h4-13,20-24H,14H2,1-3H3/t20-,21-,22-,23-,24?/m1/s1.
What are the key properties of [(2R,3S,4R,5R)-3,4-diacetyloxy-5-azido-6-diphenoxyphosphoryloxyoxan-2-yl]methyl acetate?
[(2R,3S,4R,5R)-3,4-diacetyloxy-5-azido-6-diphenoxyphosphoryloxyoxan-2-yl]methyl acetate has a molecular weight of 563.46 g/mol, XLogP of 4.10, 11 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R)-3,4-diacetyloxy-5-azido-6-diphenoxyphosphoryloxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 101353700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).