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

C17H23ClN6O5S — CID 87771428

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

2-amino-4-[[(2S,3R,4R,5R)-5-[2-chloro-6-(prop-2-enylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]butanoic acid (PubChem CID 87771428) has the molecular formula C17H23ClN6O5S and a molecular weight of 458.93 g/mol. Its IUPAC name is 2-amino-4-[[(2S,3R,4R,5R)-5-[2-chloro-6-(prop-2-enylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]butanoic acid.

Molecular Properties

• Compound Name: 2-amino-4-[[(2S,3R,4R,5R)-5-[2-chloro-6-(prop-2-enylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]butanoic acid
• PubChem CID: 87771428
• Molecular Formula: C17H23ClN6O5S
• Molecular Weight: 458.93 g/mol
• Exact Mass: 458.11
• IUPAC Name: 2-amino-4-[[(2S,3R,4R,5R)-5-[2-chloro-6-(prop-2-enylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]butanoic acid
• SMILES: C=CCNc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](CSCCC(N)C(=O)O)[C@H](O)[C@H]1O
• InChI: InChI=1S/C17H23ClN6O5S/c1-2-4-20-13-10-14(23-17(18)22-13)24(7-21-10)15-12(26)11(25)9(29-15)6-30-5-3-8(19)16(27)28/h2,7-9,11-12,15,25-26H,1,3-6,19H2,(H,27,28)(H,20,22,23)/t8?,9-,11+,12-,15-/m1/s1
• InChIKey: JIILRLWYZDSJIN-OVFHZKMJSA-N
• XLogP: 0.23
• TPSA: 168.64 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.93
LogP ≤ 5	0.23
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-amino-4-[[(2S,3R,4R,5R)-5-[2-chloro-6-(prop-2-enylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]butanoic acid (CID 87771428) is 2-amino-4-[[(2S,3R,4R,5R)-5-[2-chloro-6-(prop-2-enylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]butanoic acid.

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

The canonical SMILES for 2-amino-4-[[(2S,3R,4R,5R)-5-[2-chloro-6-(prop-2-enylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]butanoic acid is C=CCNc1nc(Cl)nc2c1ncn2[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,3R,4R,5R)-5-[2-chloro-6-(prop-2-enylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]butanoic acid?

The InChIKey is JIILRLWYZDSJIN-OVFHZKMJSA-N. The full InChI is InChI=1S/C17H23ClN6O5S/c1-2-4-20-13-10-14(23-17(18)22-13)24(7-21-10)15-12(26)11(25)9(29-15)6-30-5-3-8(19)16(27)28/h2,7-9,11-12,15,25-26H,1,3-6,19H2,(H,27,28)(H,20,22,23)/t8?,9-,11+,12-,15-/m1/s1.

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

2-amino-4-[[(2S,3R,4R,5R)-5-[2-chloro-6-(prop-2-enylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]butanoic acid has a molecular weight of 458.93 g/mol, XLogP of 0.23, 10 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-4-[[(2S,3R,4R,5R)-5-[2-chloro-6-(prop-2-enylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]butanoic acid is sourced from PubChem (CID 87771428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).