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

C33H28ClN5O7 — CID 134349072

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

[(2R,3S,4R,5R)-5-(2-amino-6-chloropurin-9-yl)-3-benzoyloxy-4-(benzoyloxymethyl)-4-methyloxolan-2-yl]methyl benzoate (PubChem CID 134349072) has the molecular formula C33H28ClN5O7 and a molecular weight of 642.07 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-5-(2-amino-6-chloropurin-9-yl)-3-benzoyloxy-4-(benzoyloxymethyl)-4-methyloxolan-2-yl]methyl benzoate.

Molecular Properties

• Compound Name: [(2R,3S,4R,5R)-5-(2-amino-6-chloropurin-9-yl)-3-benzoyloxy-4-(benzoyloxymethyl)-4-methyloxolan-2-yl]methyl benzoate
• PubChem CID: 134349072
• Molecular Formula: C33H28ClN5O7
• Molecular Weight: 642.07 g/mol
• Exact Mass: 641.17
• IUPAC Name: [(2R,3S,4R,5R)-5-(2-amino-6-chloropurin-9-yl)-3-benzoyloxy-4-(benzoyloxymethyl)-4-methyloxolan-2-yl]methyl benzoate
• SMILES: C[C@@]1(COC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@@H](COC(=O)c2ccccc2)O[C@H]1n1cnc2c(Cl)nc(N)nc21
• InChI: InChI=1S/C33H28ClN5O7/c1-33(18-44-29(41)21-13-7-3-8-14-21)25(46-30(42)22-15-9-4-10-16-22)23(17-43-28(40)20-11-5-2-6-12-20)45-31(33)39-19-36-24-26(34)37-32(35)38-27(24)39/h2-16,19,23,25,31H,17-18H2,1H3,(H2,35,37,38)/t23-,25-,31-,33-/m1/s1
• InChIKey: WGSYOUBBHPLUFO-MAKQACHMSA-N
• XLogP: 4.91
• TPSA: 157.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.07
LogP ≤ 5	4.91
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,3S,4R,5R)-5-(2-amino-6-chloropurin-9-yl)-3-benzoyloxy-4-(benzoyloxymethyl)-4-methyloxolan-2-yl]methyl benzoate?

The IUPAC name of [(2R,3S,4R,5R)-5-(2-amino-6-chloropurin-9-yl)-3-benzoyloxy-4-(benzoyloxymethyl)-4-methyloxolan-2-yl]methyl benzoate (CID 134349072) is [(2R,3S,4R,5R)-5-(2-amino-6-chloropurin-9-yl)-3-benzoyloxy-4-(benzoyloxymethyl)-4-methyloxolan-2-yl]methyl benzoate.

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

The canonical SMILES for [(2R,3S,4R,5R)-5-(2-amino-6-chloropurin-9-yl)-3-benzoyloxy-4-(benzoyloxymethyl)-4-methyloxolan-2-yl]methyl benzoate is C[C@@]1(COC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@@H](COC(=O)c2ccccc2)O[C@H]1n1cnc2c(Cl)nc(N)nc21.

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

The InChIKey is WGSYOUBBHPLUFO-MAKQACHMSA-N. The full InChI is InChI=1S/C33H28ClN5O7/c1-33(18-44-29(41)21-13-7-3-8-14-21)25(46-30(42)22-15-9-4-10-16-22)23(17-43-28(40)20-11-5-2-6-12-20)45-31(33)39-19-36-24-26(34)37-32(35)38-27(24)39/h2-16,19,23,25,31H,17-18H2,1H3,(H2,35,37,38)/t23-,25-,31-,33-/m1/s1.

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

[(2R,3S,4R,5R)-5-(2-amino-6-chloropurin-9-yl)-3-benzoyloxy-4-(benzoyloxymethyl)-4-methyloxolan-2-yl]methyl benzoate has a molecular weight of 642.07 g/mol, XLogP of 4.91, 9 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4R,5R)-5-(2-amino-6-chloropurin-9-yl)-3-benzoyloxy-4-(benzoyloxymethyl)-4-methyloxolan-2-yl]methyl benzoate is sourced from PubChem (CID 134349072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).