(2S)-2-amino-4-[[(2S,3S,4R)-5-(2-chloro-6-pyrrolidin-1-ylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]butanoic acid

C18H25ClN6O5S — CID 101469168

About (2S)-2-amino-4-[[(2S,3S,4R)-5-(2-chloro-6-pyrrolidin-1-ylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]butanoic acid

(2S)-2-amino-4-[[(2S,3S,4R)-5-(2-chloro-6-pyrrolidin-1-ylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]butanoic acid (PubChem CID 101469168) has the molecular formula C18H25ClN6O5S and a molecular weight of 472.96 g/mol. Its IUPAC name is (2S)-2-amino-4-[[(2S,3S,4R)-5-(2-chloro-6-pyrrolidin-1-ylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]butanoic acid.

Molecular Properties

• Compound Name: (2S)-2-amino-4-[[(2S,3S,4R)-5-(2-chloro-6-pyrrolidin-1-ylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]butanoic acid
• PubChem CID: 101469168
• Molecular Formula: C18H25ClN6O5S
• Molecular Weight: 472.96 g/mol
• Exact Mass: 472.13
• IUPAC Name: (2S)-2-amino-4-[[(2S,3S,4R)-5-(2-chloro-6-pyrrolidin-1-ylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]butanoic acid
• SMILES: N[C@@H](CCSC[C@H]1OC(n2cnc3c(N4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O)C(=O)O
• InChI: InChI=1S/C18H25ClN6O5S/c19-18-22-14(24-4-1-2-5-24)11-15(23-18)25(8-21-11)16-13(27)12(26)10(30-16)7-31-6-3-9(20)17(28)29/h8-10,12-13,16,26-27H,1-7,20H2,(H,28,29)/t9-,10+,12+,13+,16?/m0/s1
• InChIKey: ZFDAENLWJXNXER-NZSBSDKHSA-N
• XLogP: 0.23
• TPSA: 159.85 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.96
LogP ≤ 5	0.23
H-Bond Donors ≤ 5	4
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 (2S)-2-amino-4-[[(2S,3S,4R)-5-(2-chloro-6-pyrrolidin-1-ylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]butanoic acid?

The IUPAC name of (2S)-2-amino-4-[[(2S,3S,4R)-5-(2-chloro-6-pyrrolidin-1-ylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]butanoic acid (CID 101469168) is (2S)-2-amino-4-[[(2S,3S,4R)-5-(2-chloro-6-pyrrolidin-1-ylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]butanoic acid.

What is the SMILES notation for (2S)-2-amino-4-[[(2S,3S,4R)-5-(2-chloro-6-pyrrolidin-1-ylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]butanoic acid?

The canonical SMILES for (2S)-2-amino-4-[[(2S,3S,4R)-5-(2-chloro-6-pyrrolidin-1-ylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]butanoic acid is N[C@@H](CCSC[C@H]1OC(n2cnc3c(N4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O)C(=O)O.

What is the InChIKey of (2S)-2-amino-4-[[(2S,3S,4R)-5-(2-chloro-6-pyrrolidin-1-ylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]butanoic acid?

The InChIKey is ZFDAENLWJXNXER-NZSBSDKHSA-N. The full InChI is InChI=1S/C18H25ClN6O5S/c19-18-22-14(24-4-1-2-5-24)11-15(23-18)25(8-21-11)16-13(27)12(26)10(30-16)7-31-6-3-9(20)17(28)29/h8-10,12-13,16,26-27H,1-7,20H2,(H,28,29)/t9-,10+,12+,13+,16?/m0/s1.

What are the key properties of (2S)-2-amino-4-[[(2S,3S,4R)-5-(2-chloro-6-pyrrolidin-1-ylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]butanoic acid?

(2S)-2-amino-4-[[(2S,3S,4R)-5-(2-chloro-6-pyrrolidin-1-ylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]butanoic acid has a molecular weight of 472.96 g/mol, XLogP of 0.23, 8 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-4-[[(2S,3S,4R)-5-(2-chloro-6-pyrrolidin-1-ylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]butanoic acid is sourced from PubChem (CID 101469168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).