2-amino-4-[[5-[6-(butylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]butanoic acid

C18H28N6O5S — CID 59738112

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

2-amino-4-[[5-[6-(butylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]butanoic acid (PubChem CID 59738112) has the molecular formula C18H28N6O5S and a molecular weight of 440.53 g/mol. Its IUPAC name is 2-amino-4-[[5-[6-(butylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]butanoic acid.

Molecular Properties

• Compound Name: 2-amino-4-[[5-[6-(butylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]butanoic acid
• PubChem CID: 59738112
• Molecular Formula: C18H28N6O5S
• Molecular Weight: 440.53 g/mol
• Exact Mass: 440.18
• IUPAC Name: 2-amino-4-[[5-[6-(butylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]butanoic acid
• SMILES: CCCCNc1ncnc2c1ncn2C1OC(CSCCC(N)C(=O)O)C(O)C1O
• InChI: InChI=1S/C18H28N6O5S/c1-2-3-5-20-15-12-16(22-8-21-15)24(9-23-12)17-14(26)13(25)11(29-17)7-30-6-4-10(19)18(27)28/h8-11,13-14,17,25-26H,2-7,19H2,1H3,(H,27,28)(H,20,21,22)
• InChIKey: LRLGTRVNQMXETN-UHFFFAOYSA-N
• XLogP: 0.19
• TPSA: 168.64 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	440.53
LogP ≤ 5	0.19
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-[[5-[6-(butylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]butanoic acid?

The IUPAC name of 2-amino-4-[[5-[6-(butylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]butanoic acid (CID 59738112) is 2-amino-4-[[5-[6-(butylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]butanoic acid.

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

The canonical SMILES for 2-amino-4-[[5-[6-(butylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]butanoic acid is CCCCNc1ncnc2c1ncn2C1OC(CSCCC(N)C(=O)O)C(O)C1O.

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

The InChIKey is LRLGTRVNQMXETN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N6O5S/c1-2-3-5-20-15-12-16(22-8-21-15)24(9-23-12)17-14(26)13(25)11(29-17)7-30-6-4-10(19)18(27)28/h8-11,13-14,17,25-26H,2-7,19H2,1H3,(H,27,28)(H,20,21,22).

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

2-amino-4-[[5-[6-(butylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]butanoic acid has a molecular weight of 440.53 g/mol, XLogP of 0.19, 11 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-4-[[5-[6-(butylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]butanoic acid is sourced from PubChem (CID 59738112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).