[(2R,3R,4R,5R)-5-[2-[(4-aminocyclohexyl)amino]-6-[(3-iodophenyl)methylamino]purin-9-yl]-2-(2-ethyltetrazol-5-yl)-4-formyloxyoxolan-3-yl] formate

C27H32IN11O5 — CID 91577232

About [(2R,3R,4R,5R)-5-[2-[(4-aminocyclohexyl)amino]-6-[(3-iodophenyl)methylamino]purin-9-yl]-2-(2-ethyltetrazol-5-yl)-4-formyloxyoxolan-3-yl] formate

[(2R,3R,4R,5R)-5-[2-[(4-aminocyclohexyl)amino]-6-[(3-iodophenyl)methylamino]purin-9-yl]-2-(2-ethyltetrazol-5-yl)-4-formyloxyoxolan-3-yl] formate (PubChem CID 91577232) has the molecular formula C27H32IN11O5 and a molecular weight of 717.53 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-5-[2-[(4-aminocyclohexyl)amino]-6-[(3-iodophenyl)methylamino]purin-9-yl]-2-(2-ethyltetrazol-5-yl)-4-formyloxyoxolan-3-yl] formate.

Molecular Properties

• Compound Name: [(2R,3R,4R,5R)-5-[2-[(4-aminocyclohexyl)amino]-6-[(3-iodophenyl)methylamino]purin-9-yl]-2-(2-ethyltetrazol-5-yl)-4-formyloxyoxolan-3-yl] formate
• PubChem CID: 91577232
• Molecular Formula: C27H32IN11O5
• Molecular Weight: 717.53 g/mol
• Exact Mass: 717.16
• IUPAC Name: [(2R,3R,4R,5R)-5-[2-[(4-aminocyclohexyl)amino]-6-[(3-iodophenyl)methylamino]purin-9-yl]-2-(2-ethyltetrazol-5-yl)-4-formyloxyoxolan-3-yl] formate
• SMILES: CCn1nnc([C@H]2O[C@@H](n3cnc4c(NCc5cccc(I)c5)nc(NC5CCC(N)CC5)nc43)[C@H](OC=O)[C@@H]2OC=O)n1
• InChI: InChI=1S/C27H32IN11O5/c1-2-39-36-24(35-37-39)21-20(42-13-40)22(43-14-41)26(44-21)38-12-31-19-23(30-11-15-4-3-5-16(28)10-15)33-27(34-25(19)38)32-18-8-6-17(29)7-9-18/h3-5,10,12-14,17-18,20-22,26H,2,6-9,11,29H2,1H3,(H2,30,32,33,34)/t17?,18?,20-,21+,22-,26-/m1/s1
• InChIKey: WADWVBVABXIDJP-XEHGWODESA-N
• XLogP: 2.08
• TPSA: 199.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	717.53
LogP ≤ 5	2.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-5-[2-[(4-aminocyclohexyl)amino]-6-[(3-iodophenyl)methylamino]purin-9-yl]-2-(2-ethyltetrazol-5-yl)-4-formyloxyoxolan-3-yl] formate?

The IUPAC name of [(2R,3R,4R,5R)-5-[2-[(4-aminocyclohexyl)amino]-6-[(3-iodophenyl)methylamino]purin-9-yl]-2-(2-ethyltetrazol-5-yl)-4-formyloxyoxolan-3-yl] formate (CID 91577232) is [(2R,3R,4R,5R)-5-[2-[(4-aminocyclohexyl)amino]-6-[(3-iodophenyl)methylamino]purin-9-yl]-2-(2-ethyltetrazol-5-yl)-4-formyloxyoxolan-3-yl] formate.

What is the SMILES notation for [(2R,3R,4R,5R)-5-[2-[(4-aminocyclohexyl)amino]-6-[(3-iodophenyl)methylamino]purin-9-yl]-2-(2-ethyltetrazol-5-yl)-4-formyloxyoxolan-3-yl] formate?

The canonical SMILES for [(2R,3R,4R,5R)-5-[2-[(4-aminocyclohexyl)amino]-6-[(3-iodophenyl)methylamino]purin-9-yl]-2-(2-ethyltetrazol-5-yl)-4-formyloxyoxolan-3-yl] formate is CCn1nnc([C@H]2O[C@@H](n3cnc4c(NCc5cccc(I)c5)nc(NC5CCC(N)CC5)nc43)[C@H](OC=O)[C@@H]2OC=O)n1.

What is the InChIKey of [(2R,3R,4R,5R)-5-[2-[(4-aminocyclohexyl)amino]-6-[(3-iodophenyl)methylamino]purin-9-yl]-2-(2-ethyltetrazol-5-yl)-4-formyloxyoxolan-3-yl] formate?

The InChIKey is WADWVBVABXIDJP-XEHGWODESA-N. The full InChI is InChI=1S/C27H32IN11O5/c1-2-39-36-24(35-37-39)21-20(42-13-40)22(43-14-41)26(44-21)38-12-31-19-23(30-11-15-4-3-5-16(28)10-15)33-27(34-25(19)38)32-18-8-6-17(29)7-9-18/h3-5,10,12-14,17-18,20-22,26H,2,6-9,11,29H2,1H3,(H2,30,32,33,34)/t17?,18?,20-,21+,22-,26-/m1/s1.

What are the key properties of [(2R,3R,4R,5R)-5-[2-[(4-aminocyclohexyl)amino]-6-[(3-iodophenyl)methylamino]purin-9-yl]-2-(2-ethyltetrazol-5-yl)-4-formyloxyoxolan-3-yl] formate?

[(2R,3R,4R,5R)-5-[2-[(4-aminocyclohexyl)amino]-6-[(3-iodophenyl)methylamino]purin-9-yl]-2-(2-ethyltetrazol-5-yl)-4-formyloxyoxolan-3-yl] formate has a molecular weight of 717.53 g/mol, XLogP of 2.08, 12 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4R,5R)-5-[2-[(4-aminocyclohexyl)amino]-6-[(3-iodophenyl)methylamino]purin-9-yl]-2-(2-ethyltetrazol-5-yl)-4-formyloxyoxolan-3-yl] formate is sourced from PubChem (CID 91577232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).