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

C18H29N7O5S — CID 69295593

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

2-amino-4-[[(2S,3S,4R,5R)-5-[6-[2-(dimethylamino)ethylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]butanoic acid (PubChem CID 69295593) has the molecular formula C18H29N7O5S and a molecular weight of 455.54 g/mol. Its IUPAC name is 2-amino-4-[[(2S,3S,4R,5R)-5-[6-[2-(dimethylamino)ethylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]butanoic acid.

Molecular Properties

• Compound Name: 2-amino-4-[[(2S,3S,4R,5R)-5-[6-[2-(dimethylamino)ethylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]butanoic acid
• PubChem CID: 69295593
• Molecular Formula: C18H29N7O5S
• Molecular Weight: 455.54 g/mol
• Exact Mass: 455.20
• IUPAC Name: 2-amino-4-[[(2S,3S,4R,5R)-5-[6-[2-(dimethylamino)ethylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]butanoic acid
• SMILES: CN(C)CCNc1ncnc2c1ncn2[C@@H]1O[C@H](CSCCC(N)C(=O)O)[C@@H](O)[C@H]1O
• InChI: InChI=1S/C18H29N7O5S/c1-24(2)5-4-20-15-12-16(22-8-21-15)25(9-23-12)17-14(27)13(26)11(30-17)7-31-6-3-10(19)18(28)29/h8-11,13-14,17,26-27H,3-7,19H2,1-2H3,(H,28,29)(H,20,21,22)/t10?,11-,13-,14-,17-/m1/s1
• InChIKey: KNFHRZDJCOXFLG-QIFOKDCASA-N
• XLogP: -1.05
• TPSA: 171.88 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	455.54
LogP ≤ 5	-1.05
H-Bond Donors ≤ 5	5
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-[[(2S,3S,4R,5R)-5-[6-[2-(dimethylamino)ethylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]butanoic acid?

The IUPAC name of 2-amino-4-[[(2S,3S,4R,5R)-5-[6-[2-(dimethylamino)ethylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]butanoic acid (CID 69295593) is 2-amino-4-[[(2S,3S,4R,5R)-5-[6-[2-(dimethylamino)ethylamino]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-[6-[2-(dimethylamino)ethylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]butanoic acid?

The canonical SMILES for 2-amino-4-[[(2S,3S,4R,5R)-5-[6-[2-(dimethylamino)ethylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]butanoic acid is CN(C)CCNc1ncnc2c1ncn2[C@@H]1O[C@H](CSCCC(N)C(=O)O)[C@@H](O)[C@H]1O.

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

The InChIKey is KNFHRZDJCOXFLG-QIFOKDCASA-N. The full InChI is InChI=1S/C18H29N7O5S/c1-24(2)5-4-20-15-12-16(22-8-21-15)25(9-23-12)17-14(27)13(26)11(30-17)7-31-6-3-10(19)18(28)29/h8-11,13-14,17,26-27H,3-7,19H2,1-2H3,(H,28,29)(H,20,21,22)/t10?,11-,13-,14-,17-/m1/s1.

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

2-amino-4-[[(2S,3S,4R,5R)-5-[6-[2-(dimethylamino)ethylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]butanoic acid has a molecular weight of 455.54 g/mol, XLogP of -1.05, 11 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-4-[[(2S,3S,4R,5R)-5-[6-[2-(dimethylamino)ethylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]butanoic acid is sourced from PubChem (CID 69295593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).