propyl 2-amino-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-[(E)-3-(4-cyanophenyl)prop-2-enyl]amino]butanoate

C27H34N8O5 — CID 165395372

About propyl 2-amino-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-[(E)-3-(4-cyanophenyl)prop-2-enyl]amino]butanoate

propyl 2-amino-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-[(E)-3-(4-cyanophenyl)prop-2-enyl]amino]butanoate (PubChem CID 165395372) has the molecular formula C27H34N8O5 and a molecular weight of 550.62 g/mol. Its IUPAC name is propyl 2-amino-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-[(E)-3-(4-cyanophenyl)prop-2-enyl]amino]butanoate.

Molecular Properties

• Compound Name: propyl 2-amino-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-[(E)-3-(4-cyanophenyl)prop-2-enyl]amino]butanoate
• PubChem CID: 165395372
• Molecular Formula: C27H34N8O5
• Molecular Weight: 550.62 g/mol
• Exact Mass: 550.27
• IUPAC Name: propyl 2-amino-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-[(E)-3-(4-cyanophenyl)prop-2-enyl]amino]butanoate
• SMILES: CCCOC(=O)C(N)CCN(C/C=C/c1ccc(C#N)cc1)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C27H34N8O5/c1-2-12-39-27(38)19(29)9-11-34(10-3-4-17-5-7-18(13-28)8-6-17)14-20-22(36)23(37)26(40-20)35-16-33-21-24(30)31-15-32-25(21)35/h3-8,15-16,19-20,22-23,26,36-37H,2,9-12,14,29H2,1H3,(H2,30,31,32)/b4-3+/t19?,20-,22-,23-,26-/m1/s1
• InChIKey: HPQNRSOILSCXPP-YYRMVWNQSA-N
• XLogP: 0.59
• TPSA: 198.66 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.62
LogP ≤ 5	0.59
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of propyl 2-amino-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-[(E)-3-(4-cyanophenyl)prop-2-enyl]amino]butanoate?

The IUPAC name of propyl 2-amino-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-[(E)-3-(4-cyanophenyl)prop-2-enyl]amino]butanoate (CID 165395372) is propyl 2-amino-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-[(E)-3-(4-cyanophenyl)prop-2-enyl]amino]butanoate.

What is the SMILES notation for propyl 2-amino-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-[(E)-3-(4-cyanophenyl)prop-2-enyl]amino]butanoate?

The canonical SMILES for propyl 2-amino-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-[(E)-3-(4-cyanophenyl)prop-2-enyl]amino]butanoate is CCCOC(=O)C(N)CCN(C/C=C/c1ccc(C#N)cc1)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O.

What is the InChIKey of propyl 2-amino-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-[(E)-3-(4-cyanophenyl)prop-2-enyl]amino]butanoate?

The InChIKey is HPQNRSOILSCXPP-YYRMVWNQSA-N. The full InChI is InChI=1S/C27H34N8O5/c1-2-12-39-27(38)19(29)9-11-34(10-3-4-17-5-7-18(13-28)8-6-17)14-20-22(36)23(37)26(40-20)35-16-33-21-24(30)31-15-32-25(21)35/h3-8,15-16,19-20,22-23,26,36-37H,2,9-12,14,29H2,1H3,(H2,30,31,32)/b4-3+/t19?,20-,22-,23-,26-/m1/s1.

What are the key properties of propyl 2-amino-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-[(E)-3-(4-cyanophenyl)prop-2-enyl]amino]butanoate?

propyl 2-amino-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-[(E)-3-(4-cyanophenyl)prop-2-enyl]amino]butanoate has a molecular weight of 550.62 g/mol, XLogP of 0.59, 12 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for propyl 2-amino-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-[(E)-3-(4-cyanophenyl)prop-2-enyl]amino]butanoate is sourced from PubChem (CID 165395372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).