tert-butyl 4-[2-[6-amino-8-[(6-bromo-2,2-dideuterio-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]piperidine-1-carboxylate

C24H29BrN6O4S — CID 89419685

About tert-butyl 4-[2-[6-amino-8-[(6-bromo-2,2-dideuterio-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]piperidine-1-carboxylate

tert-butyl 4-[2-[6-amino-8-[(6-bromo-2,2-dideuterio-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]piperidine-1-carboxylate (PubChem CID 89419685) has the molecular formula C24H29BrN6O4S and a molecular weight of 579.52 g/mol. Its IUPAC name is tert-butyl 4-[2-[6-amino-8-[(6-bromo-2,2-dideuterio-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[2-[6-amino-8-[(6-bromo-2,2-dideuterio-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]piperidine-1-carboxylate
• PubChem CID: 89419685
• Molecular Formula: C24H29BrN6O4S
• Molecular Weight: 579.52 g/mol
• Exact Mass: 578.13
• IUPAC Name: tert-butyl 4-[2-[6-amino-8-[(6-bromo-2,2-dideuterio-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]piperidine-1-carboxylate
• SMILES: [2H]C1([2H])Oc2cc(Br)c(Sc3nc4c(N)ncnc4n3CCC3CCN(C(=O)OC(C)(C)C)CC3)cc2O1
• InChI: InChI=1S/C24H29BrN6O4S/c1-24(2,3)35-23(32)30-7-4-14(5-8-30)6-9-31-21-19(20(26)27-12-28-21)29-22(31)36-18-11-17-16(10-15(18)25)33-13-34-17/h10-12,14H,4-9,13H2,1-3H3,(H2,26,27,28)/i13D2
• InChIKey: DBXSCNVRLCZDMG-KLTYLHELSA-N
• XLogP: 5.09
• TPSA: 117.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.52
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[6-amino-8-[(6-bromo-2,2-dideuterio-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[2-[6-amino-8-[(6-bromo-2,2-dideuterio-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]piperidine-1-carboxylate (CID 89419685) is tert-butyl 4-[2-[6-amino-8-[(6-bromo-2,2-dideuterio-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[2-[6-amino-8-[(6-bromo-2,2-dideuterio-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[2-[6-amino-8-[(6-bromo-2,2-dideuterio-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]piperidine-1-carboxylate is [2H]C1([2H])Oc2cc(Br)c(Sc3nc4c(N)ncnc4n3CCC3CCN(C(=O)OC(C)(C)C)CC3)cc2O1.

What is the InChIKey of tert-butyl 4-[2-[6-amino-8-[(6-bromo-2,2-dideuterio-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]piperidine-1-carboxylate?

The InChIKey is DBXSCNVRLCZDMG-KLTYLHELSA-N. The full InChI is InChI=1S/C24H29BrN6O4S/c1-24(2,3)35-23(32)30-7-4-14(5-8-30)6-9-31-21-19(20(26)27-12-28-21)29-22(31)36-18-11-17-16(10-15(18)25)33-13-34-17/h10-12,14H,4-9,13H2,1-3H3,(H2,26,27,28)/i13D2.

What are the key properties of tert-butyl 4-[2-[6-amino-8-[(6-bromo-2,2-dideuterio-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]piperidine-1-carboxylate?

tert-butyl 4-[2-[6-amino-8-[(6-bromo-2,2-dideuterio-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]piperidine-1-carboxylate has a molecular weight of 579.52 g/mol, XLogP of 5.09, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[2-[6-amino-8-[(6-bromo-2,2-dideuterio-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]piperidine-1-carboxylate is sourced from PubChem (CID 89419685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).