[(2R,5R)-3,4-diacetyloxy-5-[2-chloro-6-[3-(4-methylphenyl)-3-phenylazetidin-1-yl]purin-9-yl]oxolan-2-yl]methyl acetate

C32H32ClN5O7 — CID 174115839

About [(2R,5R)-3,4-diacetyloxy-5-[2-chloro-6-[3-(4-methylphenyl)-3-phenylazetidin-1-yl]purin-9-yl]oxolan-2-yl]methyl acetate

[(2R,5R)-3,4-diacetyloxy-5-[2-chloro-6-[3-(4-methylphenyl)-3-phenylazetidin-1-yl]purin-9-yl]oxolan-2-yl]methyl acetate (PubChem CID 174115839) has the molecular formula C32H32ClN5O7 and a molecular weight of 634.09 g/mol. Its IUPAC name is [(2R,5R)-3,4-diacetyloxy-5-[2-chloro-6-[3-(4-methylphenyl)-3-phenylazetidin-1-yl]purin-9-yl]oxolan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,5R)-3,4-diacetyloxy-5-[2-chloro-6-[3-(4-methylphenyl)-3-phenylazetidin-1-yl]purin-9-yl]oxolan-2-yl]methyl acetate
• PubChem CID: 174115839
• Molecular Formula: C32H32ClN5O7
• Molecular Weight: 634.09 g/mol
• Exact Mass: 633.20
• IUPAC Name: [(2R,5R)-3,4-diacetyloxy-5-[2-chloro-6-[3-(4-methylphenyl)-3-phenylazetidin-1-yl]purin-9-yl]oxolan-2-yl]methyl acetate
• SMILES: CC(=O)OC[C@H]1O[C@@H](n2cnc3c(N4CC(c5ccccc5)(c5ccc(C)cc5)C4)nc(Cl)nc32)C(OC(C)=O)C1OC(C)=O
• InChI: InChI=1S/C32H32ClN5O7/c1-18-10-12-23(13-11-18)32(22-8-6-5-7-9-22)15-37(16-32)28-25-29(36-31(33)35-28)38(17-34-25)30-27(44-21(4)41)26(43-20(3)40)24(45-30)14-42-19(2)39/h5-13,17,24,26-27,30H,14-16H2,1-4H3/t24-,26?,27?,30-/m1/s1
• InChIKey: PIDRTAMPKJJLFH-LOFJPGAYSA-N
• XLogP: 3.92
• TPSA: 134.97 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.09
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	0
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,5R)-3,4-diacetyloxy-5-[2-chloro-6-[3-(4-methylphenyl)-3-phenylazetidin-1-yl]purin-9-yl]oxolan-2-yl]methyl acetate?

The IUPAC name of [(2R,5R)-3,4-diacetyloxy-5-[2-chloro-6-[3-(4-methylphenyl)-3-phenylazetidin-1-yl]purin-9-yl]oxolan-2-yl]methyl acetate (CID 174115839) is [(2R,5R)-3,4-diacetyloxy-5-[2-chloro-6-[3-(4-methylphenyl)-3-phenylazetidin-1-yl]purin-9-yl]oxolan-2-yl]methyl acetate.

What is the SMILES notation for [(2R,5R)-3,4-diacetyloxy-5-[2-chloro-6-[3-(4-methylphenyl)-3-phenylazetidin-1-yl]purin-9-yl]oxolan-2-yl]methyl acetate?

The canonical SMILES for [(2R,5R)-3,4-diacetyloxy-5-[2-chloro-6-[3-(4-methylphenyl)-3-phenylazetidin-1-yl]purin-9-yl]oxolan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](n2cnc3c(N4CC(c5ccccc5)(c5ccc(C)cc5)C4)nc(Cl)nc32)C(OC(C)=O)C1OC(C)=O.

What is the InChIKey of [(2R,5R)-3,4-diacetyloxy-5-[2-chloro-6-[3-(4-methylphenyl)-3-phenylazetidin-1-yl]purin-9-yl]oxolan-2-yl]methyl acetate?

The InChIKey is PIDRTAMPKJJLFH-LOFJPGAYSA-N. The full InChI is InChI=1S/C32H32ClN5O7/c1-18-10-12-23(13-11-18)32(22-8-6-5-7-9-22)15-37(16-32)28-25-29(36-31(33)35-28)38(17-34-25)30-27(44-21(4)41)26(43-20(3)40)24(45-30)14-42-19(2)39/h5-13,17,24,26-27,30H,14-16H2,1-4H3/t24-,26?,27?,30-/m1/s1.

What are the key properties of [(2R,5R)-3,4-diacetyloxy-5-[2-chloro-6-[3-(4-methylphenyl)-3-phenylazetidin-1-yl]purin-9-yl]oxolan-2-yl]methyl acetate?

[(2R,5R)-3,4-diacetyloxy-5-[2-chloro-6-[3-(4-methylphenyl)-3-phenylazetidin-1-yl]purin-9-yl]oxolan-2-yl]methyl acetate has a molecular weight of 634.09 g/mol, XLogP of 3.92, 8 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,5R)-3,4-diacetyloxy-5-[2-chloro-6-[3-(4-methylphenyl)-3-phenylazetidin-1-yl]purin-9-yl]oxolan-2-yl]methyl acetate is sourced from PubChem (CID 174115839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).