2-amino-4-[[(2R,3S,4R)-5-[(6-aminopurin-9-yl)methyl]-3,4-dihydroxyoxolan-2-yl]methyl-[2-[2-(4-chlorophenyl)ethylamino]ethyl]amino]butanoic acid

C25H35ClN8O5 — CID 147823032

About 2-amino-4-[[(2R,3S,4R)-5-[(6-aminopurin-9-yl)methyl]-3,4-dihydroxyoxolan-2-yl]methyl-[2-[2-(4-chlorophenyl)ethylamino]ethyl]amino]butanoic acid

2-amino-4-[[(2R,3S,4R)-5-[(6-aminopurin-9-yl)methyl]-3,4-dihydroxyoxolan-2-yl]methyl-[2-[2-(4-chlorophenyl)ethylamino]ethyl]amino]butanoic acid (PubChem CID 147823032) has the molecular formula C25H35ClN8O5 and a molecular weight of 563.06 g/mol. Its IUPAC name is 2-amino-4-[[(2R,3S,4R)-5-[(6-aminopurin-9-yl)methyl]-3,4-dihydroxyoxolan-2-yl]methyl-[2-[2-(4-chlorophenyl)ethylamino]ethyl]amino]butanoic acid.

Molecular Properties

• Compound Name: 2-amino-4-[[(2R,3S,4R)-5-[(6-aminopurin-9-yl)methyl]-3,4-dihydroxyoxolan-2-yl]methyl-[2-[2-(4-chlorophenyl)ethylamino]ethyl]amino]butanoic acid
• PubChem CID: 147823032
• Molecular Formula: C25H35ClN8O5
• Molecular Weight: 563.06 g/mol
• Exact Mass: 562.24
• IUPAC Name: 2-amino-4-[[(2R,3S,4R)-5-[(6-aminopurin-9-yl)methyl]-3,4-dihydroxyoxolan-2-yl]methyl-[2-[2-(4-chlorophenyl)ethylamino]ethyl]amino]butanoic acid
• SMILES: Nc1ncnc2c1ncn2CC1O[C@H](CN(CCNCCc2ccc(Cl)cc2)CCC(N)C(=O)O)[C@@H](O)[C@H]1O
• InChI: InChI=1S/C25H35ClN8O5/c26-16-3-1-15(2-4-16)5-7-29-8-10-33(9-6-17(27)25(37)38)11-18-21(35)22(36)19(39-18)12-34-14-32-20-23(28)30-13-31-24(20)34/h1-4,13-14,17-19,21-22,29,35-36H,5-12,27H2,(H,37,38)(H2,28,30,31)/t17?,18-,19?,21-,22+/m1/s1
• InChIKey: HPPMEULGIJQNPV-IRCYLWAESA-N
• XLogP: -0.51
• TPSA: 197.90 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	563.06
LogP ≤ 5	-0.51
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[[(2R,3S,4R)-5-[(6-aminopurin-9-yl)methyl]-3,4-dihydroxyoxolan-2-yl]methyl-[2-[2-(4-chlorophenyl)ethylamino]ethyl]amino]butanoic acid?

The IUPAC name of 2-amino-4-[[(2R,3S,4R)-5-[(6-aminopurin-9-yl)methyl]-3,4-dihydroxyoxolan-2-yl]methyl-[2-[2-(4-chlorophenyl)ethylamino]ethyl]amino]butanoic acid (CID 147823032) is 2-amino-4-[[(2R,3S,4R)-5-[(6-aminopurin-9-yl)methyl]-3,4-dihydroxyoxolan-2-yl]methyl-[2-[2-(4-chlorophenyl)ethylamino]ethyl]amino]butanoic acid.

What is the SMILES notation for 2-amino-4-[[(2R,3S,4R)-5-[(6-aminopurin-9-yl)methyl]-3,4-dihydroxyoxolan-2-yl]methyl-[2-[2-(4-chlorophenyl)ethylamino]ethyl]amino]butanoic acid?

The canonical SMILES for 2-amino-4-[[(2R,3S,4R)-5-[(6-aminopurin-9-yl)methyl]-3,4-dihydroxyoxolan-2-yl]methyl-[2-[2-(4-chlorophenyl)ethylamino]ethyl]amino]butanoic acid is Nc1ncnc2c1ncn2CC1O[C@H](CN(CCNCCc2ccc(Cl)cc2)CCC(N)C(=O)O)[C@@H](O)[C@H]1O.

What is the InChIKey of 2-amino-4-[[(2R,3S,4R)-5-[(6-aminopurin-9-yl)methyl]-3,4-dihydroxyoxolan-2-yl]methyl-[2-[2-(4-chlorophenyl)ethylamino]ethyl]amino]butanoic acid?

The InChIKey is HPPMEULGIJQNPV-IRCYLWAESA-N. The full InChI is InChI=1S/C25H35ClN8O5/c26-16-3-1-15(2-4-16)5-7-29-8-10-33(9-6-17(27)25(37)38)11-18-21(35)22(36)19(39-18)12-34-14-32-20-23(28)30-13-31-24(20)34/h1-4,13-14,17-19,21-22,29,35-36H,5-12,27H2,(H,37,38)(H2,28,30,31)/t17?,18-,19?,21-,22+/m1/s1.

What are the key properties of 2-amino-4-[[(2R,3S,4R)-5-[(6-aminopurin-9-yl)methyl]-3,4-dihydroxyoxolan-2-yl]methyl-[2-[2-(4-chlorophenyl)ethylamino]ethyl]amino]butanoic acid?

2-amino-4-[[(2R,3S,4R)-5-[(6-aminopurin-9-yl)methyl]-3,4-dihydroxyoxolan-2-yl]methyl-[2-[2-(4-chlorophenyl)ethylamino]ethyl]amino]butanoic acid has a molecular weight of 563.06 g/mol, XLogP of -0.51, 14 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-4-[[(2R,3S,4R)-5-[(6-aminopurin-9-yl)methyl]-3,4-dihydroxyoxolan-2-yl]methyl-[2-[2-(4-chlorophenyl)ethylamino]ethyl]amino]butanoic acid is sourced from PubChem (CID 147823032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).