[(2R,4S,5R)-3,4-dibenzoyloxy-2-[(3-chlorobenzoyl)oxymethyl]-5-(2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]iminoazanide

C30H22ClN4O8S- — CID 165157351

About [(2R,4S,5R)-3,4-dibenzoyloxy-2-[(3-chlorobenzoyl)oxymethyl]-5-(2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]iminoazanide

[(2R,4S,5R)-3,4-dibenzoyloxy-2-[(3-chlorobenzoyl)oxymethyl]-5-(2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]iminoazanide (PubChem CID 165157351) has the molecular formula C30H22ClN4O8S- and a molecular weight of 634.05 g/mol. Its IUPAC name is [(2R,4S,5R)-3,4-dibenzoyloxy-2-[(3-chlorobenzoyl)oxymethyl]-5-(2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]iminoazanide.

Molecular Properties

• Compound Name: [(2R,4S,5R)-3,4-dibenzoyloxy-2-[(3-chlorobenzoyl)oxymethyl]-5-(2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]iminoazanide
• PubChem CID: 165157351
• Molecular Formula: C30H22ClN4O8S-
• Molecular Weight: 634.05 g/mol
• Exact Mass: 633.09
• IUPAC Name: [(2R,4S,5R)-3,4-dibenzoyloxy-2-[(3-chlorobenzoyl)oxymethyl]-5-(2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]iminoazanide
• SMILES: [N-]=N[C@]1(COC(=O)c2cccc(Cl)c2)O[C@@H](n2ccc(=S)[nH]c2=O)[C@@H](OC(=O)c2ccccc2)C1OC(=O)c1ccccc1
• InChI: InChI=1S/C30H22ClN4O8S/c31-21-13-7-12-20(16-21)26(36)40-17-30(34-32)24(42-28(38)19-10-5-2-6-11-19)23(41-27(37)18-8-3-1-4-9-18)25(43-30)35-15-14-22(44)33-29(35)39/h1-16,23-25H,17H2,(H,33,39,44)/q-1/t23-,24?,25+,30+/m0/s1
• InChIKey: GBFUZLAZOCOWBP-LDIXWDKKSA-N
• XLogP: 5.11
• TPSA: 160.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	634.05
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,4S,5R)-3,4-dibenzoyloxy-2-[(3-chlorobenzoyl)oxymethyl]-5-(2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]iminoazanide?

The IUPAC name of [(2R,4S,5R)-3,4-dibenzoyloxy-2-[(3-chlorobenzoyl)oxymethyl]-5-(2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]iminoazanide (CID 165157351) is [(2R,4S,5R)-3,4-dibenzoyloxy-2-[(3-chlorobenzoyl)oxymethyl]-5-(2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]iminoazanide.

What is the SMILES notation for [(2R,4S,5R)-3,4-dibenzoyloxy-2-[(3-chlorobenzoyl)oxymethyl]-5-(2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]iminoazanide?

The canonical SMILES for [(2R,4S,5R)-3,4-dibenzoyloxy-2-[(3-chlorobenzoyl)oxymethyl]-5-(2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]iminoazanide is [N-]=N[C@]1(COC(=O)c2cccc(Cl)c2)O[C@@H](n2ccc(=S)[nH]c2=O)[C@@H](OC(=O)c2ccccc2)C1OC(=O)c1ccccc1.

What is the InChIKey of [(2R,4S,5R)-3,4-dibenzoyloxy-2-[(3-chlorobenzoyl)oxymethyl]-5-(2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]iminoazanide?

The InChIKey is GBFUZLAZOCOWBP-LDIXWDKKSA-N. The full InChI is InChI=1S/C30H22ClN4O8S/c31-21-13-7-12-20(16-21)26(36)40-17-30(34-32)24(42-28(38)19-10-5-2-6-11-19)23(41-27(37)18-8-3-1-4-9-18)25(43-30)35-15-14-22(44)33-29(35)39/h1-16,23-25H,17H2,(H,33,39,44)/q-1/t23-,24?,25+,30+/m0/s1.

What are the key properties of [(2R,4S,5R)-3,4-dibenzoyloxy-2-[(3-chlorobenzoyl)oxymethyl]-5-(2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]iminoazanide?

[(2R,4S,5R)-3,4-dibenzoyloxy-2-[(3-chlorobenzoyl)oxymethyl]-5-(2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]iminoazanide has a molecular weight of 634.05 g/mol, XLogP of 5.11, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,4S,5R)-3,4-dibenzoyloxy-2-[(3-chlorobenzoyl)oxymethyl]-5-(2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]iminoazanide is sourced from PubChem (CID 165157351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).