[(2R,3R,4R,5R)-5-[2-amino-6-(cyclopropylamino)purin-9-yl]-3,4-dibenzoyloxy-4-methyloxolan-2-yl]methyl benzoate

C35H32N6O7 — CID 66804722

About [(2R,3R,4R,5R)-5-[2-amino-6-(cyclopropylamino)purin-9-yl]-3,4-dibenzoyloxy-4-methyloxolan-2-yl]methyl benzoate

[(2R,3R,4R,5R)-5-[2-amino-6-(cyclopropylamino)purin-9-yl]-3,4-dibenzoyloxy-4-methyloxolan-2-yl]methyl benzoate (PubChem CID 66804722) has the molecular formula C35H32N6O7 and a molecular weight of 648.68 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-5-[2-amino-6-(cyclopropylamino)purin-9-yl]-3,4-dibenzoyloxy-4-methyloxolan-2-yl]methyl benzoate.

Molecular Properties

• Compound Name: [(2R,3R,4R,5R)-5-[2-amino-6-(cyclopropylamino)purin-9-yl]-3,4-dibenzoyloxy-4-methyloxolan-2-yl]methyl benzoate
• PubChem CID: 66804722
• Molecular Formula: C35H32N6O7
• Molecular Weight: 648.68 g/mol
• Exact Mass: 648.23
• IUPAC Name: [(2R,3R,4R,5R)-5-[2-amino-6-(cyclopropylamino)purin-9-yl]-3,4-dibenzoyloxy-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]1n1cnc2c(NC3CC3)nc(N)nc21
• InChI: InChI=1S/C35H32N6O7/c1-35(48-32(44)23-15-9-4-10-16-23)27(47-31(43)22-13-7-3-8-14-22)25(19-45-30(42)21-11-5-2-6-12-21)46-33(35)41-20-37-26-28(38-24-17-18-24)39-34(36)40-29(26)41/h2-16,20,24-25,27,33H,17-19H2,1H3,(H3,36,38,39,40)/t25-,27-,33-,35-/m1/s1
• InChIKey: IFTLUNAFXCWUQD-JCPJWVNKSA-N
• XLogP: 4.58
• TPSA: 169.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.68
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

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)-5-[2-amino-6-(cyclopropylamino)purin-9-yl]-3,4-dibenzoyloxy-4-methyloxolan-2-yl]methyl benzoate?

The IUPAC name of [(2R,3R,4R,5R)-5-[2-amino-6-(cyclopropylamino)purin-9-yl]-3,4-dibenzoyloxy-4-methyloxolan-2-yl]methyl benzoate (CID 66804722) is [(2R,3R,4R,5R)-5-[2-amino-6-(cyclopropylamino)purin-9-yl]-3,4-dibenzoyloxy-4-methyloxolan-2-yl]methyl benzoate.

What is the SMILES notation for [(2R,3R,4R,5R)-5-[2-amino-6-(cyclopropylamino)purin-9-yl]-3,4-dibenzoyloxy-4-methyloxolan-2-yl]methyl benzoate?

The canonical SMILES for [(2R,3R,4R,5R)-5-[2-amino-6-(cyclopropylamino)purin-9-yl]-3,4-dibenzoyloxy-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]1n1cnc2c(NC3CC3)nc(N)nc21.

What is the InChIKey of [(2R,3R,4R,5R)-5-[2-amino-6-(cyclopropylamino)purin-9-yl]-3,4-dibenzoyloxy-4-methyloxolan-2-yl]methyl benzoate?

The InChIKey is IFTLUNAFXCWUQD-JCPJWVNKSA-N. The full InChI is InChI=1S/C35H32N6O7/c1-35(48-32(44)23-15-9-4-10-16-23)27(47-31(43)22-13-7-3-8-14-22)25(19-45-30(42)21-11-5-2-6-12-21)46-33(35)41-20-37-26-28(38-24-17-18-24)39-34(36)40-29(26)41/h2-16,20,24-25,27,33H,17-19H2,1H3,(H3,36,38,39,40)/t25-,27-,33-,35-/m1/s1.

What are the key properties of [(2R,3R,4R,5R)-5-[2-amino-6-(cyclopropylamino)purin-9-yl]-3,4-dibenzoyloxy-4-methyloxolan-2-yl]methyl benzoate?

[(2R,3R,4R,5R)-5-[2-amino-6-(cyclopropylamino)purin-9-yl]-3,4-dibenzoyloxy-4-methyloxolan-2-yl]methyl benzoate has a molecular weight of 648.68 g/mol, XLogP of 4.58, 10 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4R,5R)-5-[2-amino-6-(cyclopropylamino)purin-9-yl]-3,4-dibenzoyloxy-4-methyloxolan-2-yl]methyl benzoate is sourced from PubChem (CID 66804722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).