(2S)-3-[4-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]-2-hydroxypropanal

C22H25BrN6O4S — CID 89157134

About (2S)-3-[4-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]-2-hydroxypropanal

(2S)-3-[4-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]-2-hydroxypropanal (PubChem CID 89157134) has the molecular formula C22H25BrN6O4S and a molecular weight of 549.45 g/mol. Its IUPAC name is (2S)-3-[4-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]-2-hydroxypropanal.

Molecular Properties

• Compound Name: (2S)-3-[4-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]-2-hydroxypropanal
• PubChem CID: 89157134
• Molecular Formula: C22H25BrN6O4S
• Molecular Weight: 549.45 g/mol
• Exact Mass: 548.08
• IUPAC Name: (2S)-3-[4-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]-2-hydroxypropanal
• SMILES: Nc1ncnc2c1nc(Sc1cc3c(cc1Br)OCO3)n2CCC1CCN(C[C@H](O)C=O)CC1
• InChI: InChI=1S/C22H25BrN6O4S/c23-15-7-16-17(33-12-32-16)8-18(15)34-22-27-19-20(24)25-11-26-21(19)29(22)6-3-13-1-4-28(5-2-13)9-14(31)10-30/h7-8,10-11,13-14,31H,1-6,9,12H2,(H2,24,25,26)/t14-/m0/s1
• InChIKey: SOAYFGDSELYAOJ-AWEZNQCLSA-N
• XLogP: 2.71
• TPSA: 128.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.45
LogP ≤ 5	2.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[4-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]-2-hydroxypropanal?

The IUPAC name of (2S)-3-[4-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]-2-hydroxypropanal (CID 89157134) is (2S)-3-[4-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]-2-hydroxypropanal.

What is the SMILES notation for (2S)-3-[4-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]-2-hydroxypropanal?

The canonical SMILES for (2S)-3-[4-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]-2-hydroxypropanal is Nc1ncnc2c1nc(Sc1cc3c(cc1Br)OCO3)n2CCC1CCN(C[C@H](O)C=O)CC1.

What is the InChIKey of (2S)-3-[4-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]-2-hydroxypropanal?

The InChIKey is SOAYFGDSELYAOJ-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H25BrN6O4S/c23-15-7-16-17(33-12-32-16)8-18(15)34-22-27-19-20(24)25-11-26-21(19)29(22)6-3-13-1-4-28(5-2-13)9-14(31)10-30/h7-8,10-11,13-14,31H,1-6,9,12H2,(H2,24,25,26)/t14-/m0/s1.

What are the key properties of (2S)-3-[4-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]-2-hydroxypropanal?

(2S)-3-[4-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]-2-hydroxypropanal has a molecular weight of 549.45 g/mol, XLogP of 2.71, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-[4-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]-2-hydroxypropanal is sourced from PubChem (CID 89157134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).