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

C14H21BrNO12P — CID 134832192

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

[(3S,6R)-3,4-diacetyloxy-5-[(2-bromoacetyl)amino]-6-phosphonooxyoxan-2-yl]methyl acetate (PubChem CID 134832192) has the molecular formula C14H21BrNO12P and a molecular weight of 506.20 g/mol. Its IUPAC name is [(3S,6R)-3,4-diacetyloxy-5-[(2-bromoacetyl)amino]-6-phosphonooxyoxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(3S,6R)-3,4-diacetyloxy-5-[(2-bromoacetyl)amino]-6-phosphonooxyoxan-2-yl]methyl acetate
• PubChem CID: 134832192
• Molecular Formula: C14H21BrNO12P
• Molecular Weight: 506.20 g/mol
• Exact Mass: 505.00
• IUPAC Name: [(3S,6R)-3,4-diacetyloxy-5-[(2-bromoacetyl)amino]-6-phosphonooxyoxan-2-yl]methyl acetate
• SMILES: CC(=O)OCC1O[C@H](OP(=O)(O)O)C(NC(=O)CBr)C(OC(C)=O)[C@@H]1OC(C)=O
• InChI: InChI=1S/C14H21BrNO12P/c1-6(17)24-5-9-12(25-7(2)18)13(26-8(3)19)11(16-10(20)4-15)14(27-9)28-29(21,22)23/h9,11-14H,4-5H2,1-3H3,(H,16,20)(H2,21,22,23)/t9?,11?,12-,13?,14-/m1/s1
• InChIKey: MKJIZMNXEPXVEV-GHLYKAPQSA-N
• XLogP: -0.87
• TPSA: 183.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.20
LogP ≤ 5	-0.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3S,6R)-3,4-diacetyloxy-5-[(2-bromoacetyl)amino]-6-phosphonooxyoxan-2-yl]methyl acetate?

The IUPAC name of [(3S,6R)-3,4-diacetyloxy-5-[(2-bromoacetyl)amino]-6-phosphonooxyoxan-2-yl]methyl acetate (CID 134832192) is [(3S,6R)-3,4-diacetyloxy-5-[(2-bromoacetyl)amino]-6-phosphonooxyoxan-2-yl]methyl acetate.

What is the SMILES notation for [(3S,6R)-3,4-diacetyloxy-5-[(2-bromoacetyl)amino]-6-phosphonooxyoxan-2-yl]methyl acetate?

The canonical SMILES for [(3S,6R)-3,4-diacetyloxy-5-[(2-bromoacetyl)amino]-6-phosphonooxyoxan-2-yl]methyl acetate is CC(=O)OCC1O[C@H](OP(=O)(O)O)C(NC(=O)CBr)C(OC(C)=O)[C@@H]1OC(C)=O.

What is the InChIKey of [(3S,6R)-3,4-diacetyloxy-5-[(2-bromoacetyl)amino]-6-phosphonooxyoxan-2-yl]methyl acetate?

The InChIKey is MKJIZMNXEPXVEV-GHLYKAPQSA-N. The full InChI is InChI=1S/C14H21BrNO12P/c1-6(17)24-5-9-12(25-7(2)18)13(26-8(3)19)11(16-10(20)4-15)14(27-9)28-29(21,22)23/h9,11-14H,4-5H2,1-3H3,(H,16,20)(H2,21,22,23)/t9?,11?,12-,13?,14-/m1/s1.

What are the key properties of [(3S,6R)-3,4-diacetyloxy-5-[(2-bromoacetyl)amino]-6-phosphonooxyoxan-2-yl]methyl acetate?

[(3S,6R)-3,4-diacetyloxy-5-[(2-bromoacetyl)amino]-6-phosphonooxyoxan-2-yl]methyl acetate has a molecular weight of 506.20 g/mol, XLogP of -0.87, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,6R)-3,4-diacetyloxy-5-[(2-bromoacetyl)amino]-6-phosphonooxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 134832192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).