[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(2,7-dioxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-4-methyloxolan-2-yl]methyl benzoate

C32H25N3O9S — CID 136624123

About [(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(2,7-dioxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-4-methyloxolan-2-yl]methyl benzoate

[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(2,7-dioxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-4-methyloxolan-2-yl]methyl benzoate (PubChem CID 136624123) has the molecular formula C32H25N3O9S and a molecular weight of 627.63 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(2,7-dioxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-4-methyloxolan-2-yl]methyl benzoate.

Molecular Properties

• Compound Name: [(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(2,7-dioxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-4-methyloxolan-2-yl]methyl benzoate
• PubChem CID: 136624123
• Molecular Formula: C32H25N3O9S
• Molecular Weight: 627.63 g/mol
• Exact Mass: 627.13
• IUPAC Name: [(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(2,7-dioxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-4-methyloxolan-2-yl]methyl benzoate
• SMILES: C[C@@]1(OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@@H](COC(=O)c2ccccc2)O[C@H]1n1c(=O)sc2c(=O)[nH]cnc21
• InChI: InChI=1S/C32H25N3O9S/c1-32(44-29(39)21-15-9-4-10-16-21)24(43-28(38)20-13-7-3-8-14-20)22(17-41-27(37)19-11-5-2-6-12-19)42-30(32)35-25-23(45-31(35)40)26(36)34-18-33-25/h2-16,18,22,24,30H,17H2,1H3,(H,33,34,36)/t22-,24-,30-,32-/m1/s1
• InChIKey: NRVCAIFHDJGOTK-ZLZVUVTQSA-N
• XLogP: 3.74
• TPSA: 155.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.63
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(2,7-dioxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-4-methyloxolan-2-yl]methyl benzoate?

The IUPAC name of [(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(2,7-dioxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-4-methyloxolan-2-yl]methyl benzoate (CID 136624123) is [(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(2,7-dioxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-4-methyloxolan-2-yl]methyl benzoate.

What is the SMILES notation for [(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(2,7-dioxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-4-methyloxolan-2-yl]methyl benzoate?

The canonical SMILES for [(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(2,7-dioxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-4-methyloxolan-2-yl]methyl benzoate is C[C@@]1(OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@@H](COC(=O)c2ccccc2)O[C@H]1n1c(=O)sc2c(=O)[nH]cnc21.

What is the InChIKey of [(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(2,7-dioxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-4-methyloxolan-2-yl]methyl benzoate?

The InChIKey is NRVCAIFHDJGOTK-ZLZVUVTQSA-N. The full InChI is InChI=1S/C32H25N3O9S/c1-32(44-29(39)21-15-9-4-10-16-21)24(43-28(38)20-13-7-3-8-14-20)22(17-41-27(37)19-11-5-2-6-12-19)42-30(32)35-25-23(45-31(35)40)26(36)34-18-33-25/h2-16,18,22,24,30H,17H2,1H3,(H,33,34,36)/t22-,24-,30-,32-/m1/s1.

What are the key properties of [(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(2,7-dioxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-4-methyloxolan-2-yl]methyl benzoate?

[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(2,7-dioxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-4-methyloxolan-2-yl]methyl benzoate has a molecular weight of 627.63 g/mol, XLogP of 3.74, 8 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(2,7-dioxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-4-methyloxolan-2-yl]methyl benzoate is sourced from PubChem (CID 136624123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).