2-amino-4-[[(2S,3S,4R,5R)-5-[2-chloro-6-(3-phenylpropylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]butanoic acid

C23H29ClN6O5S — CID 24947951

About 2-amino-4-[[(2S,3S,4R,5R)-5-[2-chloro-6-(3-phenylpropylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]butanoic acid

2-amino-4-[[(2S,3S,4R,5R)-5-[2-chloro-6-(3-phenylpropylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]butanoic acid (PubChem CID 24947951) has the molecular formula C23H29ClN6O5S and a molecular weight of 537.04 g/mol. Its IUPAC name is 2-amino-4-[[(2S,3S,4R,5R)-5-[2-chloro-6-(3-phenylpropylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]butanoic acid.

Molecular Properties

• Compound Name: 2-amino-4-[[(2S,3S,4R,5R)-5-[2-chloro-6-(3-phenylpropylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]butanoic acid
• PubChem CID: 24947951
• Molecular Formula: C23H29ClN6O5S
• Molecular Weight: 537.04 g/mol
• Exact Mass: 536.16
• IUPAC Name: 2-amino-4-[[(2S,3S,4R,5R)-5-[2-chloro-6-(3-phenylpropylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]butanoic acid
• SMILES: NC(CCSC[C@H]1O[C@@H](n2cnc3c(NCCCc4ccccc4)nc(Cl)nc32)[C@H](O)[C@@H]1O)C(=O)O
• InChI: InChI=1S/C23H29ClN6O5S/c24-23-28-19(26-9-4-7-13-5-2-1-3-6-13)16-20(29-23)30(12-27-16)21-18(32)17(31)15(35-21)11-36-10-8-14(25)22(33)34/h1-3,5-6,12,14-15,17-18,21,31-32H,4,7-11,25H2,(H,33,34)(H,26,28,29)/t14?,15-,17-,18-,21-/m1/s1
• InChIKey: KUKLMZDABSCJPU-BWZSZYTASA-N
• XLogP: 1.68
• TPSA: 168.64 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.04
LogP ≤ 5	1.68
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

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-[[(2S,3S,4R,5R)-5-[2-chloro-6-(3-phenylpropylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]butanoic acid?

The IUPAC name of 2-amino-4-[[(2S,3S,4R,5R)-5-[2-chloro-6-(3-phenylpropylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]butanoic acid (CID 24947951) is 2-amino-4-[[(2S,3S,4R,5R)-5-[2-chloro-6-(3-phenylpropylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]butanoic acid.

What is the SMILES notation for 2-amino-4-[[(2S,3S,4R,5R)-5-[2-chloro-6-(3-phenylpropylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]butanoic acid?

The canonical SMILES for 2-amino-4-[[(2S,3S,4R,5R)-5-[2-chloro-6-(3-phenylpropylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]butanoic acid is NC(CCSC[C@H]1O[C@@H](n2cnc3c(NCCCc4ccccc4)nc(Cl)nc32)[C@H](O)[C@@H]1O)C(=O)O.

What is the InChIKey of 2-amino-4-[[(2S,3S,4R,5R)-5-[2-chloro-6-(3-phenylpropylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]butanoic acid?

The InChIKey is KUKLMZDABSCJPU-BWZSZYTASA-N. The full InChI is InChI=1S/C23H29ClN6O5S/c24-23-28-19(26-9-4-7-13-5-2-1-3-6-13)16-20(29-23)30(12-27-16)21-18(32)17(31)15(35-21)11-36-10-8-14(25)22(33)34/h1-3,5-6,12,14-15,17-18,21,31-32H,4,7-11,25H2,(H,33,34)(H,26,28,29)/t14?,15-,17-,18-,21-/m1/s1.

What are the key properties of 2-amino-4-[[(2S,3S,4R,5R)-5-[2-chloro-6-(3-phenylpropylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]butanoic acid?

2-amino-4-[[(2S,3S,4R,5R)-5-[2-chloro-6-(3-phenylpropylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]butanoic acid has a molecular weight of 537.04 g/mol, XLogP of 1.68, 12 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-4-[[(2S,3S,4R,5R)-5-[2-chloro-6-(3-phenylpropylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]butanoic acid is sourced from PubChem (CID 24947951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).