[(2R,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[[2-chloroethyl(nitroso)carbamoyl]amino]oxan-2-yl]methyl acetate

C17H25ClN4O10 — CID 54372329

About [(2R,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[[2-chloroethyl(nitroso)carbamoyl]amino]oxan-2-yl]methyl acetate

[(2R,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[[2-chloroethyl(nitroso)carbamoyl]amino]oxan-2-yl]methyl acetate (PubChem CID 54372329) has the molecular formula C17H25ClN4O10 and a molecular weight of 480.86 g/mol. Its IUPAC name is [(2R,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[[2-chloroethyl(nitroso)carbamoyl]amino]oxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[[2-chloroethyl(nitroso)carbamoyl]amino]oxan-2-yl]methyl acetate
• PubChem CID: 54372329
• Molecular Formula: C17H25ClN4O10
• Molecular Weight: 480.86 g/mol
• Exact Mass: 480.13
• IUPAC Name: [(2R,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[[2-chloroethyl(nitroso)carbamoyl]amino]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]1NC(=O)N(CCCl)N=O
• InChI: InChI=1S/C17H25ClN4O10/c1-8(23)19-13-15(31-11(4)26)14(30-10(3)25)12(7-29-9(2)24)32-16(13)20-17(27)22(21-28)6-5-18/h12-16H,5-7H2,1-4H3,(H,19,23)(H,20,27)/t12-,13-,14-,15-,16-/m1/s1
• InChIKey: UUBOZONHWGKYRD-OXGONZEZSA-N
• XLogP: -0.43
• TPSA: 179.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.86
LogP ≤ 5	-0.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', '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-chloroethyl(nitroso)carbamoyl]amino]oxan-2-yl]methyl acetate?

The IUPAC name of [(2R,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[[2-chloroethyl(nitroso)carbamoyl]amino]oxan-2-yl]methyl acetate (CID 54372329) is [(2R,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[[2-chloroethyl(nitroso)carbamoyl]amino]oxan-2-yl]methyl acetate.

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

The canonical SMILES for [(2R,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[[2-chloroethyl(nitroso)carbamoyl]amino]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]1NC(=O)N(CCCl)N=O.

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

The InChIKey is UUBOZONHWGKYRD-OXGONZEZSA-N. The full InChI is InChI=1S/C17H25ClN4O10/c1-8(23)19-13-15(31-11(4)26)14(30-10(3)25)12(7-29-9(2)24)32-16(13)20-17(27)22(21-28)6-5-18/h12-16H,5-7H2,1-4H3,(H,19,23)(H,20,27)/t12-,13-,14-,15-,16-/m1/s1.

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

[(2R,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[[2-chloroethyl(nitroso)carbamoyl]amino]oxan-2-yl]methyl acetate has a molecular weight of 480.86 g/mol, XLogP of -0.43, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[[2-chloroethyl(nitroso)carbamoyl]amino]oxan-2-yl]methyl acetate is sourced from PubChem (CID 54372329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).