ethyl (1Z)-N-[4-[[(2R,3S,4R,5R)-5-(6-amino-8-oxo-7H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]butoxy]ethanimidate

C19H31N7O6 — CID 25183165

About ethyl (1Z)-N-[4-[[(2R,3S,4R,5R)-5-(6-amino-8-oxo-7H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]butoxy]ethanimidate

ethyl (1Z)-N-[4-[[(2R,3S,4R,5R)-5-(6-amino-8-oxo-7H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]butoxy]ethanimidate (PubChem CID 25183165) has the molecular formula C19H31N7O6 and a molecular weight of 453.50 g/mol. Its IUPAC name is ethyl (1Z)-N-[4-[[(2R,3S,4R,5R)-5-(6-amino-8-oxo-7H-purin-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-oxo-7H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]butoxy]ethanimidate
• PubChem CID: 25183165
• Molecular Formula: C19H31N7O6
• Molecular Weight: 453.50 g/mol
• Exact Mass: 453.23
• IUPAC Name: ethyl (1Z)-N-[4-[[(2R,3S,4R,5R)-5-(6-amino-8-oxo-7H-purin-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(=O)[nH]c3c(N)ncnc32)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C19H31N7O6/c1-4-30-11(2)24-31-8-6-5-7-25(3)9-12-14(27)15(28)18(32-12)26-17-13(23-19(26)29)16(20)21-10-22-17/h10,12,14-15,18,27-28H,4-9H2,1-3H3,(H,23,29)(H2,20,21,22)/b24-11-/t12-,14-,15-,18-/m1/s1
• InChIKey: ZUKIYPCZBDLNKG-UQYPCTOJSA-N
• XLogP: -0.58
• TPSA: 173.34 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	453.50
LogP ≤ 5	-0.58
H-Bond Donors ≤ 5	4
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-oxo-7H-purin-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-oxo-7H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]butoxy]ethanimidate (CID 25183165) is ethyl (1Z)-N-[4-[[(2R,3S,4R,5R)-5-(6-amino-8-oxo-7H-purin-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-oxo-7H-purin-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-oxo-7H-purin-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(=O)[nH]c3c(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-oxo-7H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]butoxy]ethanimidate?

The InChIKey is ZUKIYPCZBDLNKG-UQYPCTOJSA-N. The full InChI is InChI=1S/C19H31N7O6/c1-4-30-11(2)24-31-8-6-5-7-25(3)9-12-14(27)15(28)18(32-12)26-17-13(23-19(26)29)16(20)21-10-22-17/h10,12,14-15,18,27-28H,4-9H2,1-3H3,(H,23,29)(H2,20,21,22)/b24-11-/t12-,14-,15-,18-/m1/s1.

What are the key properties of ethyl (1Z)-N-[4-[[(2R,3S,4R,5R)-5-(6-amino-8-oxo-7H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]butoxy]ethanimidate?

ethyl (1Z)-N-[4-[[(2R,3S,4R,5R)-5-(6-amino-8-oxo-7H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]butoxy]ethanimidate has a molecular weight of 453.50 g/mol, XLogP of -0.58, 10 rotatable bonds, 4 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-oxo-7H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]butoxy]ethanimidate is sourced from PubChem (CID 25183165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).