cyclopentyl (2S)-2-amino-4-[6-amino-8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]butanoate

C21H23IN6O4S — CID 24956982

About cyclopentyl (2S)-2-amino-4-[6-amino-8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]butanoate

cyclopentyl (2S)-2-amino-4-[6-amino-8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]butanoate (PubChem CID 24956982) has the molecular formula C21H23IN6O4S and a molecular weight of 582.42 g/mol. Its IUPAC name is cyclopentyl (2S)-2-amino-4-[6-amino-8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]butanoate.

Molecular Properties

• Compound Name: cyclopentyl (2S)-2-amino-4-[6-amino-8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]butanoate
• PubChem CID: 24956982
• Molecular Formula: C21H23IN6O4S
• Molecular Weight: 582.42 g/mol
• Exact Mass: 582.05
• IUPAC Name: cyclopentyl (2S)-2-amino-4-[6-amino-8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]butanoate
• SMILES: Nc1ncnc2c1nc(Sc1cc3c(cc1I)OCO3)n2CC[C@H](N)C(=O)OC1CCCC1
• InChI: InChI=1S/C21H23IN6O4S/c22-12-7-14-15(31-10-30-14)8-16(12)33-21-27-17-18(24)25-9-26-19(17)28(21)6-5-13(23)20(29)32-11-3-1-2-4-11/h7-9,11,13H,1-6,10,23H2,(H2,24,25,26)/t13-/m0/s1
• InChIKey: ICQLXAJNGSBDPA-ZDUSSCGKSA-N
• XLogP: 3.10
• TPSA: 140.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.42
LogP ≤ 5	3.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of cyclopentyl (2S)-2-amino-4-[6-amino-8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]butanoate?

The IUPAC name of cyclopentyl (2S)-2-amino-4-[6-amino-8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]butanoate (CID 24956982) is cyclopentyl (2S)-2-amino-4-[6-amino-8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]butanoate.

What is the SMILES notation for cyclopentyl (2S)-2-amino-4-[6-amino-8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]butanoate?

The canonical SMILES for cyclopentyl (2S)-2-amino-4-[6-amino-8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]butanoate is Nc1ncnc2c1nc(Sc1cc3c(cc1I)OCO3)n2CC[C@H](N)C(=O)OC1CCCC1.

What is the InChIKey of cyclopentyl (2S)-2-amino-4-[6-amino-8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]butanoate?

The InChIKey is ICQLXAJNGSBDPA-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H23IN6O4S/c22-12-7-14-15(31-10-30-14)8-16(12)33-21-27-17-18(24)25-9-26-19(17)28(21)6-5-13(23)20(29)32-11-3-1-2-4-11/h7-9,11,13H,1-6,10,23H2,(H2,24,25,26)/t13-/m0/s1.

What are the key properties of cyclopentyl (2S)-2-amino-4-[6-amino-8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]butanoate?

cyclopentyl (2S)-2-amino-4-[6-amino-8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]butanoate has a molecular weight of 582.42 g/mol, XLogP of 3.10, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for cyclopentyl (2S)-2-amino-4-[6-amino-8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]butanoate is sourced from PubChem (CID 24956982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).