[(2R,3S,5R)-3,4-dibenzoyloxy-5-(6-chloro-2-iodopurin-9-yl)-4-methyloxolan-2-yl]methyl benzoate

C32H24ClIN4O7 — CID 58981367

About [(2R,3S,5R)-3,4-dibenzoyloxy-5-(6-chloro-2-iodopurin-9-yl)-4-methyloxolan-2-yl]methyl benzoate

[(2R,3S,5R)-3,4-dibenzoyloxy-5-(6-chloro-2-iodopurin-9-yl)-4-methyloxolan-2-yl]methyl benzoate (PubChem CID 58981367) has the molecular formula C32H24ClIN4O7 and a molecular weight of 738.92 g/mol. Its IUPAC name is [(2R,3S,5R)-3,4-dibenzoyloxy-5-(6-chloro-2-iodopurin-9-yl)-4-methyloxolan-2-yl]methyl benzoate.

Molecular Properties

• Compound Name: [(2R,3S,5R)-3,4-dibenzoyloxy-5-(6-chloro-2-iodopurin-9-yl)-4-methyloxolan-2-yl]methyl benzoate
• PubChem CID: 58981367
• Molecular Formula: C32H24ClIN4O7
• Molecular Weight: 738.92 g/mol
• Exact Mass: 738.04
• IUPAC Name: [(2R,3S,5R)-3,4-dibenzoyloxy-5-(6-chloro-2-iodopurin-9-yl)-4-methyloxolan-2-yl]methyl benzoate
• SMILES: CC1(OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@@H](COC(=O)c2ccccc2)O[C@H]1n1cnc2c(Cl)nc(I)nc21
• InChI: InChI=1S/C32H24ClIN4O7/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/t22-,24+,30-,32?/m1/s1
• InChIKey: SLYREKGMSDNPPM-JWNTUMOMSA-N
• XLogP: 5.68
• TPSA: 131.73 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	738.92
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R)-3,4-dibenzoyloxy-5-(6-chloro-2-iodopurin-9-yl)-4-methyloxolan-2-yl]methyl benzoate?

The IUPAC name of [(2R,3S,5R)-3,4-dibenzoyloxy-5-(6-chloro-2-iodopurin-9-yl)-4-methyloxolan-2-yl]methyl benzoate (CID 58981367) is [(2R,3S,5R)-3,4-dibenzoyloxy-5-(6-chloro-2-iodopurin-9-yl)-4-methyloxolan-2-yl]methyl benzoate.

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

The canonical SMILES for [(2R,3S,5R)-3,4-dibenzoyloxy-5-(6-chloro-2-iodopurin-9-yl)-4-methyloxolan-2-yl]methyl benzoate is CC1(OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@@H](COC(=O)c2ccccc2)O[C@H]1n1cnc2c(Cl)nc(I)nc21.

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

The InChIKey is SLYREKGMSDNPPM-JWNTUMOMSA-N. The full InChI is InChI=1S/C32H24ClIN4O7/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/t22-,24+,30-,32?/m1/s1.

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

[(2R,3S,5R)-3,4-dibenzoyloxy-5-(6-chloro-2-iodopurin-9-yl)-4-methyloxolan-2-yl]methyl benzoate has a molecular weight of 738.92 g/mol, XLogP of 5.68, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,5R)-3,4-dibenzoyloxy-5-(6-chloro-2-iodopurin-9-yl)-4-methyloxolan-2-yl]methyl benzoate is sourced from PubChem (CID 58981367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).