[(2R,3S)-5-[6-iodo-2-[(2-methylpropan-2-yl)oxycarbonylamino]purin-9-yl]-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate

C31H32IN5O7 — CID 102485573

About [(2R,3S)-5-[6-iodo-2-[(2-methylpropan-2-yl)oxycarbonylamino]purin-9-yl]-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate

[(2R,3S)-5-[6-iodo-2-[(2-methylpropan-2-yl)oxycarbonylamino]purin-9-yl]-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate (PubChem CID 102485573) has the molecular formula C31H32IN5O7 and a molecular weight of 713.53 g/mol. Its IUPAC name is [(2R,3S)-5-[6-iodo-2-[(2-methylpropan-2-yl)oxycarbonylamino]purin-9-yl]-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate.

Molecular Properties

• Compound Name: [(2R,3S)-5-[6-iodo-2-[(2-methylpropan-2-yl)oxycarbonylamino]purin-9-yl]-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate
• PubChem CID: 102485573
• Molecular Formula: C31H32IN5O7
• Molecular Weight: 713.53 g/mol
• Exact Mass: 713.13
• IUPAC Name: [(2R,3S)-5-[6-iodo-2-[(2-methylpropan-2-yl)oxycarbonylamino]purin-9-yl]-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate
• SMILES: Cc1ccc(C(=O)OC[C@H]2OC(n3cnc4c(I)nc(NC(=O)OC(C)(C)C)nc43)C[C@@H]2OC(=O)c2ccc(C)cc2)cc1
• InChI: InChI=1S/C31H32IN5O7/c1-17-6-10-19(11-7-17)27(38)41-15-22-21(43-28(39)20-12-8-18(2)9-13-20)14-23(42-22)37-16-33-24-25(32)34-29(35-26(24)37)36-30(40)44-31(3,4)5/h6-13,16,21-23H,14-15H2,1-5H3,(H,34,35,36,40)/t21-,22+,23?/m0/s1
• InChIKey: NDFOEQADSLPDMI-ZVTBYLAHSA-N
• XLogP: 5.76
• TPSA: 143.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	713.53
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	1
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)-5-[6-iodo-2-[(2-methylpropan-2-yl)oxycarbonylamino]purin-9-yl]-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate?

The IUPAC name of [(2R,3S)-5-[6-iodo-2-[(2-methylpropan-2-yl)oxycarbonylamino]purin-9-yl]-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate (CID 102485573) is [(2R,3S)-5-[6-iodo-2-[(2-methylpropan-2-yl)oxycarbonylamino]purin-9-yl]-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate.

What is the SMILES notation for [(2R,3S)-5-[6-iodo-2-[(2-methylpropan-2-yl)oxycarbonylamino]purin-9-yl]-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate?

The canonical SMILES for [(2R,3S)-5-[6-iodo-2-[(2-methylpropan-2-yl)oxycarbonylamino]purin-9-yl]-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate is Cc1ccc(C(=O)OC[C@H]2OC(n3cnc4c(I)nc(NC(=O)OC(C)(C)C)nc43)C[C@@H]2OC(=O)c2ccc(C)cc2)cc1.

What is the InChIKey of [(2R,3S)-5-[6-iodo-2-[(2-methylpropan-2-yl)oxycarbonylamino]purin-9-yl]-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate?

The InChIKey is NDFOEQADSLPDMI-ZVTBYLAHSA-N. The full InChI is InChI=1S/C31H32IN5O7/c1-17-6-10-19(11-7-17)27(38)41-15-22-21(43-28(39)20-12-8-18(2)9-13-20)14-23(42-22)37-16-33-24-25(32)34-29(35-26(24)37)36-30(40)44-31(3,4)5/h6-13,16,21-23H,14-15H2,1-5H3,(H,34,35,36,40)/t21-,22+,23?/m0/s1.

What are the key properties of [(2R,3S)-5-[6-iodo-2-[(2-methylpropan-2-yl)oxycarbonylamino]purin-9-yl]-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate?

[(2R,3S)-5-[6-iodo-2-[(2-methylpropan-2-yl)oxycarbonylamino]purin-9-yl]-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate has a molecular weight of 713.53 g/mol, XLogP of 5.76, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S)-5-[6-iodo-2-[(2-methylpropan-2-yl)oxycarbonylamino]purin-9-yl]-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate is sourced from PubChem (CID 102485573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).