(2S)-1-[4-[2-[6-amino-8-[(3-bromo-5,6,7,8-tetrahydronaphthalen-2-yl)sulfanyl]-7H-purin-9-ium-9-yl]ethyl]piperidin-1-yl]-2-hydroxypropan-1-one

C25H32BrN6O2S+ — CID 59581157

About (2S)-1-[4-[2-[6-amino-8-[(3-bromo-5,6,7,8-tetrahydronaphthalen-2-yl)sulfanyl]-7H-purin-9-ium-9-yl]ethyl]piperidin-1-yl]-2-hydroxypropan-1-one

(2S)-1-[4-[2-[6-amino-8-[(3-bromo-5,6,7,8-tetrahydronaphthalen-2-yl)sulfanyl]-7H-purin-9-ium-9-yl]ethyl]piperidin-1-yl]-2-hydroxypropan-1-one (PubChem CID 59581157) has the molecular formula C25H32BrN6O2S+ and a molecular weight of 560.54 g/mol. Its IUPAC name is (2S)-1-[4-[2-[6-amino-8-[(3-bromo-5,6,7,8-tetrahydronaphthalen-2-yl)sulfanyl]-7H-purin-9-ium-9-yl]ethyl]piperidin-1-yl]-2-hydroxypropan-1-one.

Molecular Properties

• Compound Name: (2S)-1-[4-[2-[6-amino-8-[(3-bromo-5,6,7,8-tetrahydronaphthalen-2-yl)sulfanyl]-7H-purin-9-ium-9-yl]ethyl]piperidin-1-yl]-2-hydroxypropan-1-one
• PubChem CID: 59581157
• Molecular Formula: C25H32BrN6O2S+
• Molecular Weight: 560.54 g/mol
• Exact Mass: 559.15
• IUPAC Name: (2S)-1-[4-[2-[6-amino-8-[(3-bromo-5,6,7,8-tetrahydronaphthalen-2-yl)sulfanyl]-7H-purin-9-ium-9-yl]ethyl]piperidin-1-yl]-2-hydroxypropan-1-one
• SMILES: C[C@H](O)C(=O)N1CCC(CC[n+]2c(Sc3cc4c(cc3Br)CCCC4)[nH]c3c(N)ncnc32)CC1
• InChI: InChI=1S/C25H31BrN6O2S/c1-15(33)24(34)31-9-6-16(7-10-31)8-11-32-23-21(22(27)28-14-29-23)30-25(32)35-20-13-18-5-3-2-4-17(18)12-19(20)26/h12-16,33H,2-11H2,1H3,(H2,27,28,29)/p+1/t15-/m0/s1
• InChIKey: RWWYHRJPWGGVBS-HNNXBMFYSA-O
• XLogP: 3.63
• TPSA: 112.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.54
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-[2-[6-amino-8-[(3-bromo-5,6,7,8-tetrahydronaphthalen-2-yl)sulfanyl]-7H-purin-9-ium-9-yl]ethyl]piperidin-1-yl]-2-hydroxypropan-1-one?

The IUPAC name of (2S)-1-[4-[2-[6-amino-8-[(3-bromo-5,6,7,8-tetrahydronaphthalen-2-yl)sulfanyl]-7H-purin-9-ium-9-yl]ethyl]piperidin-1-yl]-2-hydroxypropan-1-one (CID 59581157) is (2S)-1-[4-[2-[6-amino-8-[(3-bromo-5,6,7,8-tetrahydronaphthalen-2-yl)sulfanyl]-7H-purin-9-ium-9-yl]ethyl]piperidin-1-yl]-2-hydroxypropan-1-one.

What is the SMILES notation for (2S)-1-[4-[2-[6-amino-8-[(3-bromo-5,6,7,8-tetrahydronaphthalen-2-yl)sulfanyl]-7H-purin-9-ium-9-yl]ethyl]piperidin-1-yl]-2-hydroxypropan-1-one?

The canonical SMILES for (2S)-1-[4-[2-[6-amino-8-[(3-bromo-5,6,7,8-tetrahydronaphthalen-2-yl)sulfanyl]-7H-purin-9-ium-9-yl]ethyl]piperidin-1-yl]-2-hydroxypropan-1-one is C[C@H](O)C(=O)N1CCC(CC[n+]2c(Sc3cc4c(cc3Br)CCCC4)[nH]c3c(N)ncnc32)CC1.

What is the InChIKey of (2S)-1-[4-[2-[6-amino-8-[(3-bromo-5,6,7,8-tetrahydronaphthalen-2-yl)sulfanyl]-7H-purin-9-ium-9-yl]ethyl]piperidin-1-yl]-2-hydroxypropan-1-one?

The InChIKey is RWWYHRJPWGGVBS-HNNXBMFYSA-O. The full InChI is InChI=1S/C25H31BrN6O2S/c1-15(33)24(34)31-9-6-16(7-10-31)8-11-32-23-21(22(27)28-14-29-23)30-25(32)35-20-13-18-5-3-2-4-17(18)12-19(20)26/h12-16,33H,2-11H2,1H3,(H2,27,28,29)/p+1/t15-/m0/s1.

What are the key properties of (2S)-1-[4-[2-[6-amino-8-[(3-bromo-5,6,7,8-tetrahydronaphthalen-2-yl)sulfanyl]-7H-purin-9-ium-9-yl]ethyl]piperidin-1-yl]-2-hydroxypropan-1-one?

(2S)-1-[4-[2-[6-amino-8-[(3-bromo-5,6,7,8-tetrahydronaphthalen-2-yl)sulfanyl]-7H-purin-9-ium-9-yl]ethyl]piperidin-1-yl]-2-hydroxypropan-1-one has a molecular weight of 560.54 g/mol, XLogP of 3.63, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[4-[2-[6-amino-8-[(3-bromo-5,6,7,8-tetrahydronaphthalen-2-yl)sulfanyl]-7H-purin-9-ium-9-yl]ethyl]piperidin-1-yl]-2-hydroxypropan-1-one is sourced from PubChem (CID 59581157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).