[(2R,4R,5R)-3,4-dibenzoyloxy-5-(6-bromo-2,7-dioxo-8H-pyrido[2,3-d]pyrimidin-3-yl)-4-methyloxolan-2-yl]methyl benzoate

C34H26BrN3O9 — CID 90334077

About [(2R,4R,5R)-3,4-dibenzoyloxy-5-(6-bromo-2,7-dioxo-8H-pyrido[2,3-d]pyrimidin-3-yl)-4-methyloxolan-2-yl]methyl benzoate

[(2R,4R,5R)-3,4-dibenzoyloxy-5-(6-bromo-2,7-dioxo-8H-pyrido[2,3-d]pyrimidin-3-yl)-4-methyloxolan-2-yl]methyl benzoate (PubChem CID 90334077) has the molecular formula C34H26BrN3O9 and a molecular weight of 700.50 g/mol. Its IUPAC name is [(2R,4R,5R)-3,4-dibenzoyloxy-5-(6-bromo-2,7-dioxo-8H-pyrido[2,3-d]pyrimidin-3-yl)-4-methyloxolan-2-yl]methyl benzoate.

Molecular Properties

• Compound Name: [(2R,4R,5R)-3,4-dibenzoyloxy-5-(6-bromo-2,7-dioxo-8H-pyrido[2,3-d]pyrimidin-3-yl)-4-methyloxolan-2-yl]methyl benzoate
• PubChem CID: 90334077
• Molecular Formula: C34H26BrN3O9
• Molecular Weight: 700.50 g/mol
• Exact Mass: 699.09
• IUPAC Name: [(2R,4R,5R)-3,4-dibenzoyloxy-5-(6-bromo-2,7-dioxo-8H-pyrido[2,3-d]pyrimidin-3-yl)-4-methyloxolan-2-yl]methyl benzoate
• SMILES: C[C@@]1(OC(=O)c2ccccc2)C(OC(=O)c2ccccc2)[C@@H](COC(=O)c2ccccc2)O[C@H]1n1cc2cc(Br)c(=O)[nH]c2nc1=O
• InChI: InChI=1S/C34H26BrN3O9/c1-34(47-31(42)22-15-9-4-10-16-22)26(46-30(41)21-13-7-3-8-14-21)25(19-44-29(40)20-11-5-2-6-12-20)45-32(34)38-18-23-17-24(35)28(39)36-27(23)37-33(38)43/h2-18,25-26,32H,19H2,1H3,(H,36,37,39,43)/t25-,26?,32-,34-/m1/s1
• InChIKey: QODCRBNSOWZLOC-KSTLNPGBSA-N
• XLogP: 4.44
• TPSA: 155.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	700.50
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,4R,5R)-3,4-dibenzoyloxy-5-(6-bromo-2,7-dioxo-8H-pyrido[2,3-d]pyrimidin-3-yl)-4-methyloxolan-2-yl]methyl benzoate?

The IUPAC name of [(2R,4R,5R)-3,4-dibenzoyloxy-5-(6-bromo-2,7-dioxo-8H-pyrido[2,3-d]pyrimidin-3-yl)-4-methyloxolan-2-yl]methyl benzoate (CID 90334077) is [(2R,4R,5R)-3,4-dibenzoyloxy-5-(6-bromo-2,7-dioxo-8H-pyrido[2,3-d]pyrimidin-3-yl)-4-methyloxolan-2-yl]methyl benzoate.

What is the SMILES notation for [(2R,4R,5R)-3,4-dibenzoyloxy-5-(6-bromo-2,7-dioxo-8H-pyrido[2,3-d]pyrimidin-3-yl)-4-methyloxolan-2-yl]methyl benzoate?

The canonical SMILES for [(2R,4R,5R)-3,4-dibenzoyloxy-5-(6-bromo-2,7-dioxo-8H-pyrido[2,3-d]pyrimidin-3-yl)-4-methyloxolan-2-yl]methyl benzoate is C[C@@]1(OC(=O)c2ccccc2)C(OC(=O)c2ccccc2)[C@@H](COC(=O)c2ccccc2)O[C@H]1n1cc2cc(Br)c(=O)[nH]c2nc1=O.

What is the InChIKey of [(2R,4R,5R)-3,4-dibenzoyloxy-5-(6-bromo-2,7-dioxo-8H-pyrido[2,3-d]pyrimidin-3-yl)-4-methyloxolan-2-yl]methyl benzoate?

The InChIKey is QODCRBNSOWZLOC-KSTLNPGBSA-N. The full InChI is InChI=1S/C34H26BrN3O9/c1-34(47-31(42)22-15-9-4-10-16-22)26(46-30(41)21-13-7-3-8-14-21)25(19-44-29(40)20-11-5-2-6-12-20)45-32(34)38-18-23-17-24(35)28(39)36-27(23)37-33(38)43/h2-18,25-26,32H,19H2,1H3,(H,36,37,39,43)/t25-,26?,32-,34-/m1/s1.

What are the key properties of [(2R,4R,5R)-3,4-dibenzoyloxy-5-(6-bromo-2,7-dioxo-8H-pyrido[2,3-d]pyrimidin-3-yl)-4-methyloxolan-2-yl]methyl benzoate?

[(2R,4R,5R)-3,4-dibenzoyloxy-5-(6-bromo-2,7-dioxo-8H-pyrido[2,3-d]pyrimidin-3-yl)-4-methyloxolan-2-yl]methyl benzoate has a molecular weight of 700.50 g/mol, XLogP of 4.44, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,4R,5R)-3,4-dibenzoyloxy-5-(6-bromo-2,7-dioxo-8H-pyrido[2,3-d]pyrimidin-3-yl)-4-methyloxolan-2-yl]methyl benzoate is sourced from PubChem (CID 90334077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).