3-[(1R,3R,4S,6R)-2,5-diazido-3,4,6-tris[(3-oxo-1,5-dihydro-2,4,3λ5-benzodioxaphosphepin-3-yl)oxy]cyclohexyl]oxy-1,5-dihydro-2,4,3λ5-benzodioxaphosphepine 3-oxide

C38H38N6O16P4 — CID 10953122

IUPAC3-[(1R,3R,4S,6R)-2,5-diazido-3,4,6-tris[(3-oxo-1,5-dihydro-2,4,3λ5-benzodioxaphosphepin-3-yl)oxy]cyclohexyl]oxy-1,5-dihydro-2,4,3λ5-benzodioxaphosphepine 3-oxide
SMILES[N-]=[N+]=NC1[C@@H](OP2(=O)OCc3ccccc3CO2)[C@H](OP2(=O)OCc3ccccc3CO2)C(N=[N+]=[N-])[C@H](OP2(=O)OCc3ccccc3CO2)[C@@H]1OP1(=O)OCc2ccccc2CO1
InChIInChI=1S/C38H38N6O16P4/c39-43-41-33-35(57-61(45)49-17-25-9-1-2-10-26(25)18-50-61)36(58-62(46)51-19-27-11-3-4-12-28(27)20-52-62)34(42-44-40)38(60-64(48)55-23-31-15-7-8-16-32(31)24-56-64)37(33)59-63(47)53-21-29-13-5-6-14-30(29)22-54-63/h1-16,33-38H,17-24H2/t33?,34?,35-,36-,37-,38+/m1/s1
InChIKeyKUOVCAHTDCSHPK-NZICQEIVSA-N
MW958.64 g/mol
LogP10.32
Rot. Bonds10

About 3-[(1R,3R,4S,6R)-2,5-diazido-3,4,6-tris[(3-oxo-1,5-dihydro-2,4,3λ5-benzodioxaphosphepin-3-yl)oxy]cyclohexyl]oxy-1,5-dihydro-2,4,3λ5-benzodioxaphosphepine 3-oxide

3-[(1R,3R,4S,6R)-2,5-diazido-3,4,6-tris[(3-oxo-1,5-dihydro-2,4,3λ5-benzodioxaphosphepin-3-yl)oxy]cyclohexyl]oxy-1,5-dihydro-2,4,3λ5-benzodioxaphosphepine 3-oxide (PubChem CID 10953122) has the molecular formula C38H38N6O16P4 and a molecular weight of 958.64 g/mol. Its IUPAC name is 3-[(1R,3R,4S,6R)-2,5-diazido-3,4,6-tris[(3-oxo-1,5-dihydro-2,4,3λ5-benzodioxaphosphepin-3-yl)oxy]cyclohexyl]oxy-1,5-dihydro-2,4,3λ5-benzodioxaphosphepine 3-oxide.

Molecular Properties

Compound Name3-[(1R,3R,4S,6R)-2,5-diazido-3,4,6-tris[(3-oxo-1,5-dihydro-2,4,3λ5-benzodioxaphosphepin-3-yl)oxy]cyclohexyl]oxy-1,5-dihydro-2,4,3λ5-benzodioxaphosphepine 3-oxide
PubChem CID10953122
Molecular FormulaC38H38N6O16P4
Molecular Weight958.64 g/mol
Exact Mass958.13
IUPAC Name3-[(1R,3R,4S,6R)-2,5-diazido-3,4,6-tris[(3-oxo-1,5-dihydro-2,4,3λ5-benzodioxaphosphepin-3-yl)oxy]cyclohexyl]oxy-1,5-dihydro-2,4,3λ5-benzodioxaphosphepine 3-oxide
SMILES[N-]=[N+]=NC1[C@@H](OP2(=O)OCc3ccccc3CO2)[C@H](OP2(=O)OCc3ccccc3CO2)C(N=[N+]=[N-])[C@H](OP2(=O)OCc3ccccc3CO2)[C@@H]1OP1(=O)OCc2ccccc2CO1
InChIInChI=1S/C38H38N6O16P4/c39-43-41-33-35(57-61(45)49-17-25-9-1-2-10-26(25)18-50-61)36(58-62(46)51-19-27-11-3-4-12-28(27)20-52-62)34(42-44-40)38(60-64(48)55-23-31-15-7-8-16-32(31)24-56-64)37(33)59-63(47)53-21-29-13-5-6-14-30(29)22-54-63/h1-16,33-38H,17-24H2/t33?,34?,35-,36-,37-,38+/m1/s1
InChIKeyKUOVCAHTDCSHPK-NZICQEIVSA-N
XLogP10.32
TPSA276.56 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds10
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500958.64
LogP ≤ 510.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

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

Analyze 3-[(1R,3R,4S,6R)-2,5-diazido-3,4,6-tris[(3-oxo-1,5-dihydro-2,4,3λ5-benzodioxaphosphepin-3-yl)oxy]cyclohexyl]oxy-1,5-dihydro-2,4,3λ5-benzodioxaphosphepine 3-oxide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(1R,3R,4S,6R)-2,5-diazido-3,4,6-tris[(3-oxo-1,5-dihydro-2,4,3λ5-benzodioxaphosphepin-3-yl)oxy]cyclohexyl]oxy-1,5-dihydro-2,4,3λ5-benzodioxaphosphepine 3-oxide?
The IUPAC name of 3-[(1R,3R,4S,6R)-2,5-diazido-3,4,6-tris[(3-oxo-1,5-dihydro-2,4,3λ5-benzodioxaphosphepin-3-yl)oxy]cyclohexyl]oxy-1,5-dihydro-2,4,3λ5-benzodioxaphosphepine 3-oxide (CID 10953122) is 3-[(1R,3R,4S,6R)-2,5-diazido-3,4,6-tris[(3-oxo-1,5-dihydro-2,4,3λ5-benzodioxaphosphepin-3-yl)oxy]cyclohexyl]oxy-1,5-dihydro-2,4,3λ5-benzodioxaphosphepine 3-oxide.
What is the SMILES notation for 3-[(1R,3R,4S,6R)-2,5-diazido-3,4,6-tris[(3-oxo-1,5-dihydro-2,4,3λ5-benzodioxaphosphepin-3-yl)oxy]cyclohexyl]oxy-1,5-dihydro-2,4,3λ5-benzodioxaphosphepine 3-oxide?
The canonical SMILES for 3-[(1R,3R,4S,6R)-2,5-diazido-3,4,6-tris[(3-oxo-1,5-dihydro-2,4,3λ5-benzodioxaphosphepin-3-yl)oxy]cyclohexyl]oxy-1,5-dihydro-2,4,3λ5-benzodioxaphosphepine 3-oxide is [N-]=[N+]=NC1[C@@H](OP2(=O)OCc3ccccc3CO2)[C@H](OP2(=O)OCc3ccccc3CO2)C(N=[N+]=[N-])[C@H](OP2(=O)OCc3ccccc3CO2)[C@@H]1OP1(=O)OCc2ccccc2CO1.
What is the InChIKey of 3-[(1R,3R,4S,6R)-2,5-diazido-3,4,6-tris[(3-oxo-1,5-dihydro-2,4,3λ5-benzodioxaphosphepin-3-yl)oxy]cyclohexyl]oxy-1,5-dihydro-2,4,3λ5-benzodioxaphosphepine 3-oxide?
The InChIKey is KUOVCAHTDCSHPK-NZICQEIVSA-N. The full InChI is InChI=1S/C38H38N6O16P4/c39-43-41-33-35(57-61(45)49-17-25-9-1-2-10-26(25)18-50-61)36(58-62(46)51-19-27-11-3-4-12-28(27)20-52-62)34(42-44-40)38(60-64(48)55-23-31-15-7-8-16-32(31)24-56-64)37(33)59-63(47)53-21-29-13-5-6-14-30(29)22-54-63/h1-16,33-38H,17-24H2/t33?,34?,35-,36-,37-,38+/m1/s1.
What are the key properties of 3-[(1R,3R,4S,6R)-2,5-diazido-3,4,6-tris[(3-oxo-1,5-dihydro-2,4,3λ5-benzodioxaphosphepin-3-yl)oxy]cyclohexyl]oxy-1,5-dihydro-2,4,3λ5-benzodioxaphosphepine 3-oxide?
3-[(1R,3R,4S,6R)-2,5-diazido-3,4,6-tris[(3-oxo-1,5-dihydro-2,4,3λ5-benzodioxaphosphepin-3-yl)oxy]cyclohexyl]oxy-1,5-dihydro-2,4,3λ5-benzodioxaphosphepine 3-oxide has a molecular weight of 958.64 g/mol, XLogP of 10.32, 10 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R,3R,4S,6R)-2,5-diazido-3,4,6-tris[(3-oxo-1,5-dihydro-2,4,3λ5-benzodioxaphosphepin-3-yl)oxy]cyclohexyl]oxy-1,5-dihydro-2,4,3λ5-benzodioxaphosphepine 3-oxide is sourced from PubChem (CID 10953122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).