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

C32H26ClN5O7 — CID 91338447

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

[(2R,4R)-5-(2-amino-6-chloropurin-9-yl)-3,4-dibenzoyloxy-4-methyloxolan-2-yl]methyl benzoate (PubChem CID 91338447) has the molecular formula C32H26ClN5O7 and a molecular weight of 628.04 g/mol. Its IUPAC name is [(2R,4R)-5-(2-amino-6-chloropurin-9-yl)-3,4-dibenzoyloxy-4-methyloxolan-2-yl]methyl benzoate.

Molecular Properties

• Compound Name: [(2R,4R)-5-(2-amino-6-chloropurin-9-yl)-3,4-dibenzoyloxy-4-methyloxolan-2-yl]methyl benzoate
• PubChem CID: 91338447
• Molecular Formula: C32H26ClN5O7
• Molecular Weight: 628.04 g/mol
• Exact Mass: 627.15
• IUPAC Name: [(2R,4R)-5-(2-amino-6-chloropurin-9-yl)-3,4-dibenzoyloxy-4-methyloxolan-2-yl]methyl benzoate
• SMILES: C[C@@]1(OC(=O)c2ccccc2)C(OC(=O)c2ccccc2)[C@@H](COC(=O)c2ccccc2)OC1n1cnc2c(Cl)nc(N)nc21
• InChI: InChI=1S/C32H26ClN5O7/c1-32(45-29(41)21-15-9-4-10-16-21)24(44-28(40)20-13-7-3-8-14-20)22(17-42-27(39)19-11-5-2-6-12-19)43-30(32)38-18-35-23-25(33)36-31(34)37-26(23)38/h2-16,18,22,24,30H,17H2,1H3,(H2,34,36,37)/t22-,24?,30?,32-/m1/s1
• InChIKey: HHGHJWFDGDHDSS-DLQGWDLKSA-N
• XLogP: 4.66
• TPSA: 157.75 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	628.04
LogP ≤ 5	4.66
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,4R)-5-(2-amino-6-chloropurin-9-yl)-3,4-dibenzoyloxy-4-methyloxolan-2-yl]methyl benzoate?

The IUPAC name of [(2R,4R)-5-(2-amino-6-chloropurin-9-yl)-3,4-dibenzoyloxy-4-methyloxolan-2-yl]methyl benzoate (CID 91338447) is [(2R,4R)-5-(2-amino-6-chloropurin-9-yl)-3,4-dibenzoyloxy-4-methyloxolan-2-yl]methyl benzoate.

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

The canonical SMILES for [(2R,4R)-5-(2-amino-6-chloropurin-9-yl)-3,4-dibenzoyloxy-4-methyloxolan-2-yl]methyl benzoate is C[C@@]1(OC(=O)c2ccccc2)C(OC(=O)c2ccccc2)[C@@H](COC(=O)c2ccccc2)OC1n1cnc2c(Cl)nc(N)nc21.

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

The InChIKey is HHGHJWFDGDHDSS-DLQGWDLKSA-N. The full InChI is InChI=1S/C32H26ClN5O7/c1-32(45-29(41)21-15-9-4-10-16-21)24(44-28(40)20-13-7-3-8-14-20)22(17-42-27(39)19-11-5-2-6-12-19)43-30(32)38-18-35-23-25(33)36-31(34)37-26(23)38/h2-16,18,22,24,30H,17H2,1H3,(H2,34,36,37)/t22-,24?,30?,32-/m1/s1.

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

[(2R,4R)-5-(2-amino-6-chloropurin-9-yl)-3,4-dibenzoyloxy-4-methyloxolan-2-yl]methyl benzoate has a molecular weight of 628.04 g/mol, XLogP of 4.66, 8 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,4R)-5-(2-amino-6-chloropurin-9-yl)-3,4-dibenzoyloxy-4-methyloxolan-2-yl]methyl benzoate is sourced from PubChem (CID 91338447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).