[(2R,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[(2,4-dinitrophenyl)sulfonylamino]oxan-2-yl]methyl acetate

C20H24N4O14S — CID 102481578

About [(2R,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[(2,4-dinitrophenyl)sulfonylamino]oxan-2-yl]methyl acetate

[(2R,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[(2,4-dinitrophenyl)sulfonylamino]oxan-2-yl]methyl acetate (PubChem CID 102481578) has the molecular formula C20H24N4O14S and a molecular weight of 576.49 g/mol. Its IUPAC name is [(2R,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[(2,4-dinitrophenyl)sulfonylamino]oxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[(2,4-dinitrophenyl)sulfonylamino]oxan-2-yl]methyl acetate
• PubChem CID: 102481578
• Molecular Formula: C20H24N4O14S
• Molecular Weight: 576.49 g/mol
• Exact Mass: 576.10
• IUPAC Name: [(2R,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[(2,4-dinitrophenyl)sulfonylamino]oxan-2-yl]methyl acetate
• SMILES: CC(=O)N[C@@H]1[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](COC(C)=O)O[C@H]1NS(=O)(=O)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
• InChI: InChI=1S/C20H24N4O14S/c1-9(25)21-17-19(37-12(4)28)18(36-11(3)27)15(8-35-10(2)26)38-20(17)22-39(33,34)16-6-5-13(23(29)30)7-14(16)24(31)32/h5-7,15,17-20,22H,8H2,1-4H3,(H,21,25)/t15-,17-,18-,19-,20-/m1/s1
• InChIKey: YXBNBCFZEICOLN-YHUYVZNPSA-N
• XLogP: -0.56
• TPSA: 249.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.49
LogP ≤ 5	-0.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

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'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[(2,4-dinitrophenyl)sulfonylamino]oxan-2-yl]methyl acetate?

The IUPAC name of [(2R,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[(2,4-dinitrophenyl)sulfonylamino]oxan-2-yl]methyl acetate (CID 102481578) is [(2R,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[(2,4-dinitrophenyl)sulfonylamino]oxan-2-yl]methyl acetate.

What is the SMILES notation for [(2R,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[(2,4-dinitrophenyl)sulfonylamino]oxan-2-yl]methyl acetate?

The canonical SMILES for [(2R,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[(2,4-dinitrophenyl)sulfonylamino]oxan-2-yl]methyl acetate is CC(=O)N[C@@H]1[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](COC(C)=O)O[C@H]1NS(=O)(=O)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-].

What is the InChIKey of [(2R,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[(2,4-dinitrophenyl)sulfonylamino]oxan-2-yl]methyl acetate?

The InChIKey is YXBNBCFZEICOLN-YHUYVZNPSA-N. The full InChI is InChI=1S/C20H24N4O14S/c1-9(25)21-17-19(37-12(4)28)18(36-11(3)27)15(8-35-10(2)26)38-20(17)22-39(33,34)16-6-5-13(23(29)30)7-14(16)24(31)32/h5-7,15,17-20,22H,8H2,1-4H3,(H,21,25)/t15-,17-,18-,19-,20-/m1/s1.

What are the key properties of [(2R,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[(2,4-dinitrophenyl)sulfonylamino]oxan-2-yl]methyl acetate?

[(2R,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[(2,4-dinitrophenyl)sulfonylamino]oxan-2-yl]methyl acetate has a molecular weight of 576.49 g/mol, XLogP of -0.56, 10 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[(2,4-dinitrophenyl)sulfonylamino]oxan-2-yl]methyl acetate is sourced from PubChem (CID 102481578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).