ethyl (1Z)-N-[4-[[(2R,3S,4R,5R)-5-(6-amino-8-phenylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]butoxy]ethanimidate

C25H35N7O5 — CID 25183018

About ethyl (1Z)-N-[4-[[(2R,3S,4R,5R)-5-(6-amino-8-phenylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]butoxy]ethanimidate

ethyl (1Z)-N-[4-[[(2R,3S,4R,5R)-5-(6-amino-8-phenylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]butoxy]ethanimidate (PubChem CID 25183018) has the molecular formula C25H35N7O5 and a molecular weight of 513.60 g/mol. Its IUPAC name is ethyl (1Z)-N-[4-[[(2R,3S,4R,5R)-5-(6-amino-8-phenylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]butoxy]ethanimidate.

Molecular Properties

• Compound Name: ethyl (1Z)-N-[4-[[(2R,3S,4R,5R)-5-(6-amino-8-phenylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]butoxy]ethanimidate
• PubChem CID: 25183018
• Molecular Formula: C25H35N7O5
• Molecular Weight: 513.60 g/mol
• Exact Mass: 513.27
• IUPAC Name: ethyl (1Z)-N-[4-[[(2R,3S,4R,5R)-5-(6-amino-8-phenylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]butoxy]ethanimidate
• SMILES: CCO/C(C)=N\OCCCCN(C)C[C@H]1O[C@@H](n2c(-c3ccccc3)nc3c(N)ncnc32)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C25H35N7O5/c1-4-35-16(2)30-36-13-9-8-12-31(3)14-18-20(33)21(34)25(37-18)32-23(17-10-6-5-7-11-17)29-19-22(26)27-15-28-24(19)32/h5-7,10-11,15,18,20-21,25,33-34H,4,8-9,12-14H2,1-3H3,(H2,26,27,28)/b30-16-/t18-,20-,21-,25-/m1/s1
• InChIKey: VONOJFKZNXUMLT-ISRGMZISSA-N
• XLogP: 1.79
• TPSA: 153.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.60
LogP ≤ 5	1.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (1Z)-N-[4-[[(2R,3S,4R,5R)-5-(6-amino-8-phenylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]butoxy]ethanimidate?

The IUPAC name of ethyl (1Z)-N-[4-[[(2R,3S,4R,5R)-5-(6-amino-8-phenylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]butoxy]ethanimidate (CID 25183018) is ethyl (1Z)-N-[4-[[(2R,3S,4R,5R)-5-(6-amino-8-phenylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]butoxy]ethanimidate.

What is the SMILES notation for ethyl (1Z)-N-[4-[[(2R,3S,4R,5R)-5-(6-amino-8-phenylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]butoxy]ethanimidate?

The canonical SMILES for ethyl (1Z)-N-[4-[[(2R,3S,4R,5R)-5-(6-amino-8-phenylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]butoxy]ethanimidate is CCO/C(C)=N\OCCCCN(C)C[C@H]1O[C@@H](n2c(-c3ccccc3)nc3c(N)ncnc32)[C@H](O)[C@@H]1O.

What is the InChIKey of ethyl (1Z)-N-[4-[[(2R,3S,4R,5R)-5-(6-amino-8-phenylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]butoxy]ethanimidate?

The InChIKey is VONOJFKZNXUMLT-ISRGMZISSA-N. The full InChI is InChI=1S/C25H35N7O5/c1-4-35-16(2)30-36-13-9-8-12-31(3)14-18-20(33)21(34)25(37-18)32-23(17-10-6-5-7-11-17)29-19-22(26)27-15-28-24(19)32/h5-7,10-11,15,18,20-21,25,33-34H,4,8-9,12-14H2,1-3H3,(H2,26,27,28)/b30-16-/t18-,20-,21-,25-/m1/s1.

What are the key properties of ethyl (1Z)-N-[4-[[(2R,3S,4R,5R)-5-(6-amino-8-phenylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]butoxy]ethanimidate?

ethyl (1Z)-N-[4-[[(2R,3S,4R,5R)-5-(6-amino-8-phenylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]butoxy]ethanimidate has a molecular weight of 513.60 g/mol, XLogP of 1.79, 11 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (1Z)-N-[4-[[(2R,3S,4R,5R)-5-(6-amino-8-phenylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]butoxy]ethanimidate is sourced from PubChem (CID 25183018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).