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

C32H32ClN5O7 — CID 174178643

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

[3,4-diacetyloxy-5-[2-chloro-6-(3,4-diphenylpyrrolidin-1-yl)purin-9-yl]oxolan-2-yl]methyl acetate (PubChem CID 174178643) has the molecular formula C32H32ClN5O7 and a molecular weight of 634.09 g/mol. Its IUPAC name is [3,4-diacetyloxy-5-[2-chloro-6-(3,4-diphenylpyrrolidin-1-yl)purin-9-yl]oxolan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [3,4-diacetyloxy-5-[2-chloro-6-(3,4-diphenylpyrrolidin-1-yl)purin-9-yl]oxolan-2-yl]methyl acetate
• PubChem CID: 174178643
• Molecular Formula: C32H32ClN5O7
• Molecular Weight: 634.09 g/mol
• Exact Mass: 633.20
• IUPAC Name: [3,4-diacetyloxy-5-[2-chloro-6-(3,4-diphenylpyrrolidin-1-yl)purin-9-yl]oxolan-2-yl]methyl acetate
• SMILES: CC(=O)OCC1OC(n2cnc3c(N4CC(c5ccccc5)C(c5ccccc5)C4)nc(Cl)nc32)C(OC(C)=O)C1OC(C)=O
• InChI: InChI=1S/C32H32ClN5O7/c1-18(39)42-16-25-27(43-19(2)40)28(44-20(3)41)31(45-25)38-17-34-26-29(35-32(33)36-30(26)38)37-14-23(21-10-6-4-7-11-21)24(15-37)22-12-8-5-9-13-22/h4-13,17,23-25,27-28,31H,14-16H2,1-3H3
• InChIKey: JSVPGFZUGAPWBX-UHFFFAOYSA-N
• XLogP: 4.19
• 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	4.19
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 [3,4-diacetyloxy-5-[2-chloro-6-(3,4-diphenylpyrrolidin-1-yl)purin-9-yl]oxolan-2-yl]methyl acetate?

The IUPAC name of [3,4-diacetyloxy-5-[2-chloro-6-(3,4-diphenylpyrrolidin-1-yl)purin-9-yl]oxolan-2-yl]methyl acetate (CID 174178643) is [3,4-diacetyloxy-5-[2-chloro-6-(3,4-diphenylpyrrolidin-1-yl)purin-9-yl]oxolan-2-yl]methyl acetate.

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

The canonical SMILES for [3,4-diacetyloxy-5-[2-chloro-6-(3,4-diphenylpyrrolidin-1-yl)purin-9-yl]oxolan-2-yl]methyl acetate is CC(=O)OCC1OC(n2cnc3c(N4CC(c5ccccc5)C(c5ccccc5)C4)nc(Cl)nc32)C(OC(C)=O)C1OC(C)=O.

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

The InChIKey is JSVPGFZUGAPWBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32ClN5O7/c1-18(39)42-16-25-27(43-19(2)40)28(44-20(3)41)31(45-25)38-17-34-26-29(35-32(33)36-30(26)38)37-14-23(21-10-6-4-7-11-21)24(15-37)22-12-8-5-9-13-22/h4-13,17,23-25,27-28,31H,14-16H2,1-3H3.

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

[3,4-diacetyloxy-5-[2-chloro-6-(3,4-diphenylpyrrolidin-1-yl)purin-9-yl]oxolan-2-yl]methyl acetate has a molecular weight of 634.09 g/mol, XLogP of 4.19, 8 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [3,4-diacetyloxy-5-[2-chloro-6-(3,4-diphenylpyrrolidin-1-yl)purin-9-yl]oxolan-2-yl]methyl acetate is sourced from PubChem (CID 174178643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).