[(3S,4R)-3,4-diacetyloxy-5-[(2-diphenylphosphorylbenzoyl)amino]-6-nitrooxyoxan-2-yl]methyl acetate

C31H31N2O12P — CID 157376850

IUPAC[(3S,4R)-3,4-diacetyloxy-5-[(2-diphenylphosphorylbenzoyl)amino]-6-nitrooxyoxan-2-yl]methyl acetate
SMILESCC(=O)OCC1OC(O[N+](=O)[O-])C(NC(=O)c2ccccc2P(=O)(c2ccccc2)c2ccccc2)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C31H31N2O12P/c1-19(34)41-18-25-28(42-20(2)35)29(43-21(3)36)27(31(44-25)45-33(38)39)32-30(37)24-16-10-11-17-26(24)46(40,22-12-6-4-7-13-22)23-14-8-5-9-15-23/h4-17,25,27-29,31H,18H2,1-3H3,(H,32,37)/t25?,27?,28-,29-,31?/m1/s1
InChIKeySAPPMTGNXDTQPL-FEOUHADCSA-N
MW654.57 g/mol
LogP1.78
Rot. Bonds11

About [(3S,4R)-3,4-diacetyloxy-5-[(2-diphenylphosphorylbenzoyl)amino]-6-nitrooxyoxan-2-yl]methyl acetate

[(3S,4R)-3,4-diacetyloxy-5-[(2-diphenylphosphorylbenzoyl)amino]-6-nitrooxyoxan-2-yl]methyl acetate (PubChem CID 157376850) has the molecular formula C31H31N2O12P and a molecular weight of 654.57 g/mol. Its IUPAC name is [(3S,4R)-3,4-diacetyloxy-5-[(2-diphenylphosphorylbenzoyl)amino]-6-nitrooxyoxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(3S,4R)-3,4-diacetyloxy-5-[(2-diphenylphosphorylbenzoyl)amino]-6-nitrooxyoxan-2-yl]methyl acetate
PubChem CID157376850
Molecular FormulaC31H31N2O12P
Molecular Weight654.57 g/mol
Exact Mass654.16
IUPAC Name[(3S,4R)-3,4-diacetyloxy-5-[(2-diphenylphosphorylbenzoyl)amino]-6-nitrooxyoxan-2-yl]methyl acetate
SMILESCC(=O)OCC1OC(O[N+](=O)[O-])C(NC(=O)c2ccccc2P(=O)(c2ccccc2)c2ccccc2)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C31H31N2O12P/c1-19(34)41-18-25-28(42-20(2)35)29(43-21(3)36)27(31(44-25)45-33(38)39)32-30(37)24-16-10-11-17-26(24)46(40,22-12-6-4-7-13-22)23-14-8-5-9-15-23/h4-17,25,27-29,31H,18H2,1-3H3,(H,32,37)/t25?,27?,28-,29-,31?/m1/s1
InChIKeySAPPMTGNXDTQPL-FEOUHADCSA-N
XLogP1.78
TPSA186.67 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.57
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

[(2R,3R,4R,5S,6S)-3,4,6-triacetyloxy-5-[(2-chlorobenzoyl)amino]oxan-2-yl]methyl acetate
CID 40928508
[(3S,4R,5S)-3,4,6-triacetyloxy-5-[(2-aminobenzoyl)amino]oxan-2-yl]methyl acetate
CID 140874692
[(2S,3R,4S,5R,6R)-3,4,6-triacetyloxy-5-[(2-chlorobenzoyl)amino]oxan-2-yl]methyl acetate
CID 51730242
[(2S,3R,4R,5S,6S)-3,4,6-triacetyloxy-5-[(2-chlorobenzoyl)amino]oxan-2-yl]methyl acetate
CID 40928509
[(2R,3S,4R,5R,6R)-3,4,6-triacetyloxy-5-[(2-diphenylphosphanylbenzoyl)amino]oxan-2-yl]methyl acetate
CID 102318736
[(3S,4S)-5-[(2-diphenylphosphorylbenzoyl)amino]-6-hydroxy-3,4-dimethyloxan-2-yl]methyl acetate
CID 88897747
[(3R,4R,5S)-3,4,6-triacetyloxy-5-benzamidooxan-2-yl]methyl acetate
CID 134554132
[(3R,4R)-3,4,6-triacetyloxy-5-benzamidooxan-2-yl]methyl acetate
CID 118891119
[3,4,6-triacetyloxy-5-[(2-acetyloxybenzoyl)amino]oxan-2-yl]methyl acetate
CID 4286515
[(2R,3R,4R,5R,6S)-3,4,6-triacetyloxy-5-[(6-methyl-5-nitro-4-oxo-1H-pyridine-3-carbonyl)amino]oxan-2-yl]methyl acetate
CID 46929700
[(2S,3S,4R,5R,6R)-3,4,6-triacetyloxy-5-[(2-phenylacetyl)amino]oxan-2-yl]methyl acetate
CID 124717891
[(2R,3S,4R,5R,6S)-3,4,6-triacetyloxy-5-[(2-phenylacetyl)amino]oxan-2-yl]methyl acetate
CID 67206377

Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-3,4-diacetyloxy-5-[(2-diphenylphosphorylbenzoyl)amino]-6-nitrooxyoxan-2-yl]methyl acetate?
The IUPAC name of [(3S,4R)-3,4-diacetyloxy-5-[(2-diphenylphosphorylbenzoyl)amino]-6-nitrooxyoxan-2-yl]methyl acetate (CID 157376850) is [(3S,4R)-3,4-diacetyloxy-5-[(2-diphenylphosphorylbenzoyl)amino]-6-nitrooxyoxan-2-yl]methyl acetate.
What is the SMILES notation for [(3S,4R)-3,4-diacetyloxy-5-[(2-diphenylphosphorylbenzoyl)amino]-6-nitrooxyoxan-2-yl]methyl acetate?
The canonical SMILES for [(3S,4R)-3,4-diacetyloxy-5-[(2-diphenylphosphorylbenzoyl)amino]-6-nitrooxyoxan-2-yl]methyl acetate is CC(=O)OCC1OC(O[N+](=O)[O-])C(NC(=O)c2ccccc2P(=O)(c2ccccc2)c2ccccc2)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(3S,4R)-3,4-diacetyloxy-5-[(2-diphenylphosphorylbenzoyl)amino]-6-nitrooxyoxan-2-yl]methyl acetate?
The InChIKey is SAPPMTGNXDTQPL-FEOUHADCSA-N. The full InChI is InChI=1S/C31H31N2O12P/c1-19(34)41-18-25-28(42-20(2)35)29(43-21(3)36)27(31(44-25)45-33(38)39)32-30(37)24-16-10-11-17-26(24)46(40,22-12-6-4-7-13-22)23-14-8-5-9-15-23/h4-17,25,27-29,31H,18H2,1-3H3,(H,32,37)/t25?,27?,28-,29-,31?/m1/s1.
What are the key properties of [(3S,4R)-3,4-diacetyloxy-5-[(2-diphenylphosphorylbenzoyl)amino]-6-nitrooxyoxan-2-yl]methyl acetate?
[(3S,4R)-3,4-diacetyloxy-5-[(2-diphenylphosphorylbenzoyl)amino]-6-nitrooxyoxan-2-yl]methyl acetate has a molecular weight of 654.57 g/mol, XLogP of 1.78, 11 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R)-3,4-diacetyloxy-5-[(2-diphenylphosphorylbenzoyl)amino]-6-nitrooxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 157376850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).