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

C27H34BrN7O6S — CID 123623022

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

[1-[4-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]-1-oxopropan-2-yl] 4-amino-5-hydroxypentanoate (PubChem CID 123623022) has the molecular formula C27H34BrN7O6S and a molecular weight of 664.58 g/mol. Its IUPAC name is [1-[4-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]-1-oxopropan-2-yl] 4-amino-5-hydroxypentanoate.

Molecular Properties

• Compound Name: [1-[4-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]-1-oxopropan-2-yl] 4-amino-5-hydroxypentanoate
• PubChem CID: 123623022
• Molecular Formula: C27H34BrN7O6S
• Molecular Weight: 664.58 g/mol
• Exact Mass: 663.15
• IUPAC Name: [1-[4-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]-1-oxopropan-2-yl] 4-amino-5-hydroxypentanoate
• SMILES: CC(OC(=O)CCC(N)CO)C(=O)N1CCC(CCn2c(Sc3cc4c(cc3Br)OCO4)nc3c(N)ncnc32)CC1
• InChI: InChI=1S/C27H34BrN7O6S/c1-15(41-22(37)3-2-17(29)12-36)26(38)34-7-4-16(5-8-34)6-9-35-25-23(24(30)31-13-32-25)33-27(35)42-21-11-20-19(10-18(21)28)39-14-40-20/h10-11,13,15-17,36H,2-9,12,14,29H2,1H3,(H2,30,31,32)
• InChIKey: ZLNHITZISSWITF-UHFFFAOYSA-N
• XLogP: 2.71
• TPSA: 180.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	664.58
LogP ≤ 5	2.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

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

The IUPAC name of [1-[4-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]-1-oxopropan-2-yl] 4-amino-5-hydroxypentanoate (CID 123623022) is [1-[4-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]-1-oxopropan-2-yl] 4-amino-5-hydroxypentanoate.

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

The canonical SMILES for [1-[4-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]-1-oxopropan-2-yl] 4-amino-5-hydroxypentanoate is CC(OC(=O)CCC(N)CO)C(=O)N1CCC(CCn2c(Sc3cc4c(cc3Br)OCO4)nc3c(N)ncnc32)CC1.

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

The InChIKey is ZLNHITZISSWITF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34BrN7O6S/c1-15(41-22(37)3-2-17(29)12-36)26(38)34-7-4-16(5-8-34)6-9-35-25-23(24(30)31-13-32-25)33-27(35)42-21-11-20-19(10-18(21)28)39-14-40-20/h10-11,13,15-17,36H,2-9,12,14,29H2,1H3,(H2,30,31,32).

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

[1-[4-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]-1-oxopropan-2-yl] 4-amino-5-hydroxypentanoate has a molecular weight of 664.58 g/mol, XLogP of 2.71, 11 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[4-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]-1-oxopropan-2-yl] 4-amino-5-hydroxypentanoate is sourced from PubChem (CID 123623022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).