(2S)-1-[4-[2-[6-amino-8-(2-bromo-4,5-dihydroxyphenyl)sulfanylpurin-9-yl]ethyl]piperidin-1-yl]-2-hydroxypropan-1-one

C21H25BrN6O4S — CID 59580989

About (2S)-1-[4-[2-[6-amino-8-(2-bromo-4,5-dihydroxyphenyl)sulfanylpurin-9-yl]ethyl]piperidin-1-yl]-2-hydroxypropan-1-one

(2S)-1-[4-[2-[6-amino-8-(2-bromo-4,5-dihydroxyphenyl)sulfanylpurin-9-yl]ethyl]piperidin-1-yl]-2-hydroxypropan-1-one (PubChem CID 59580989) has the molecular formula C21H25BrN6O4S and a molecular weight of 537.44 g/mol. Its IUPAC name is (2S)-1-[4-[2-[6-amino-8-(2-bromo-4,5-dihydroxyphenyl)sulfanylpurin-9-yl]ethyl]piperidin-1-yl]-2-hydroxypropan-1-one.

Molecular Properties

• Compound Name: (2S)-1-[4-[2-[6-amino-8-(2-bromo-4,5-dihydroxyphenyl)sulfanylpurin-9-yl]ethyl]piperidin-1-yl]-2-hydroxypropan-1-one
• PubChem CID: 59580989
• Molecular Formula: C21H25BrN6O4S
• Molecular Weight: 537.44 g/mol
• Exact Mass: 536.08
• IUPAC Name: (2S)-1-[4-[2-[6-amino-8-(2-bromo-4,5-dihydroxyphenyl)sulfanylpurin-9-yl]ethyl]piperidin-1-yl]-2-hydroxypropan-1-one
• SMILES: C[C@H](O)C(=O)N1CCC(CCn2c(Sc3cc(O)c(O)cc3Br)nc3c(N)ncnc32)CC1
• InChI: InChI=1S/C21H25BrN6O4S/c1-11(29)20(32)27-5-2-12(3-6-27)4-7-28-19-17(18(23)24-10-25-19)26-21(28)33-16-9-15(31)14(30)8-13(16)22/h8-12,29-31H,2-7H2,1H3,(H2,23,24,25)/t11-/m0/s1
• InChIKey: FXZKJUJNIOBEDS-NSHDSACASA-N
• XLogP: 2.74
• TPSA: 150.62 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.44
LogP ≤ 5	2.74
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-[2-[6-amino-8-(2-bromo-4,5-dihydroxyphenyl)sulfanylpurin-9-yl]ethyl]piperidin-1-yl]-2-hydroxypropan-1-one?

The IUPAC name of (2S)-1-[4-[2-[6-amino-8-(2-bromo-4,5-dihydroxyphenyl)sulfanylpurin-9-yl]ethyl]piperidin-1-yl]-2-hydroxypropan-1-one (CID 59580989) is (2S)-1-[4-[2-[6-amino-8-(2-bromo-4,5-dihydroxyphenyl)sulfanylpurin-9-yl]ethyl]piperidin-1-yl]-2-hydroxypropan-1-one.

What is the SMILES notation for (2S)-1-[4-[2-[6-amino-8-(2-bromo-4,5-dihydroxyphenyl)sulfanylpurin-9-yl]ethyl]piperidin-1-yl]-2-hydroxypropan-1-one?

The canonical SMILES for (2S)-1-[4-[2-[6-amino-8-(2-bromo-4,5-dihydroxyphenyl)sulfanylpurin-9-yl]ethyl]piperidin-1-yl]-2-hydroxypropan-1-one is C[C@H](O)C(=O)N1CCC(CCn2c(Sc3cc(O)c(O)cc3Br)nc3c(N)ncnc32)CC1.

What is the InChIKey of (2S)-1-[4-[2-[6-amino-8-(2-bromo-4,5-dihydroxyphenyl)sulfanylpurin-9-yl]ethyl]piperidin-1-yl]-2-hydroxypropan-1-one?

The InChIKey is FXZKJUJNIOBEDS-NSHDSACASA-N. The full InChI is InChI=1S/C21H25BrN6O4S/c1-11(29)20(32)27-5-2-12(3-6-27)4-7-28-19-17(18(23)24-10-25-19)26-21(28)33-16-9-15(31)14(30)8-13(16)22/h8-12,29-31H,2-7H2,1H3,(H2,23,24,25)/t11-/m0/s1.

What are the key properties of (2S)-1-[4-[2-[6-amino-8-(2-bromo-4,5-dihydroxyphenyl)sulfanylpurin-9-yl]ethyl]piperidin-1-yl]-2-hydroxypropan-1-one?

(2S)-1-[4-[2-[6-amino-8-(2-bromo-4,5-dihydroxyphenyl)sulfanylpurin-9-yl]ethyl]piperidin-1-yl]-2-hydroxypropan-1-one has a molecular weight of 537.44 g/mol, XLogP of 2.74, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[4-[2-[6-amino-8-(2-bromo-4,5-dihydroxyphenyl)sulfanylpurin-9-yl]ethyl]piperidin-1-yl]-2-hydroxypropan-1-one is sourced from PubChem (CID 59580989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).