Ethyl (2S)-2-[[6-amino-9-benzyl-8-oxo-2-(propylsulfonimidoyl)purine-7-carbonyl]-methylamino]-3-methylbutanoate

C₂₄H₃₃N₇O₅S — CID 134323781

About Ethyl (2S)-2-[[6-amino-9-benzyl-8-oxo-2-(propylsulfonimidoyl)purine-7-carbonyl]-methylamino]-3-methylbutanoate

Ethyl (2S)-2-[[6-amino-9-benzyl-8-oxo-2-(propylsulfonimidoyl)purine-7-carbonyl]-methylamino]-3-methylbutanoate (PubChem CID 134323781) has the molecular formula C₂₄H₃₃N₇O₅S and a molecular weight of 531.64 g/mol. Its IUPAC name is ethyl (2S)-2-[[6-amino-9-benzyl-8-oxo-2-(propylsulfonimidoyl)purine-7-carbonyl]-methylamino]-3-methylbutanoate.

Molecular Properties

• Compound Name: Ethyl (2S)-2-[[6-amino-9-benzyl-8-oxo-2-(propylsulfonimidoyl)purine-7-carbonyl]-methylamino]-3-methylbutanoate
• PubChem CID: 134323781
• Molecular Formula: C₂₄H₃₃N₇O₅S
• Molecular Weight: 531.64 g/mol
• Exact Mass: 531.23
• IUPAC Name: ethyl (2S)-2-[[6-amino-9-benzyl-8-oxo-2-(propylsulfonimidoyl)purine-7-carbonyl]-methylamino]-3-methylbutanoate
• SMILES: [H]N=S(=O)(CCC)c1nc(N)c2c(n1)n(Cc1ccccc1)c(=O)n2C(=O)N(C)[C@H](C(=O)OCC)C(C)C
• InChI: InChI=1S/C24H33N7O5S/c1-6-13-37(26,35)22-27-19(25)18-20(28-22)30(14-16-11-9-8-10-12-16)24(34)31(18)23(33)29(5)17(15(3)4)21(32)36-7-2/h8-12,15,17,26H,6-7,13-14H2,1-5H3,(H2,25,27,28)/t17-,37?/m0/s1
• InChIKey: FFISZSIMYVJOIY-RJCPFHHISA-N
• XLogP: 2.53
• TPSA: 166.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.64
LogP ≤ 5	2.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of Ethyl (2S)-2-[[6-amino-9-benzyl-8-oxo-2-(propylsulfonimidoyl)purine-7-carbonyl]-methylamino]-3-methylbutanoate?

The IUPAC name of Ethyl (2S)-2-[[6-amino-9-benzyl-8-oxo-2-(propylsulfonimidoyl)purine-7-carbonyl]-methylamino]-3-methylbutanoate (CID 134323781) is ethyl (2S)-2-[[6-amino-9-benzyl-8-oxo-2-(propylsulfonimidoyl)purine-7-carbonyl]-methylamino]-3-methylbutanoate.

What is the SMILES notation for Ethyl (2S)-2-[[6-amino-9-benzyl-8-oxo-2-(propylsulfonimidoyl)purine-7-carbonyl]-methylamino]-3-methylbutanoate?

The canonical SMILES for Ethyl (2S)-2-[[6-amino-9-benzyl-8-oxo-2-(propylsulfonimidoyl)purine-7-carbonyl]-methylamino]-3-methylbutanoate is [H]N=S(=O)(CCC)c1nc(N)c2c(n1)n(Cc1ccccc1)c(=O)n2C(=O)N(C)[C@H](C(=O)OCC)C(C)C.

What is the InChIKey of Ethyl (2S)-2-[[6-amino-9-benzyl-8-oxo-2-(propylsulfonimidoyl)purine-7-carbonyl]-methylamino]-3-methylbutanoate?

The InChIKey is FFISZSIMYVJOIY-RJCPFHHISA-N. The full InChI is InChI=1S/C24H33N7O5S/c1-6-13-37(26,35)22-27-19(25)18-20(28-22)30(14-16-11-9-8-10-12-16)24(34)31(18)23(33)29(5)17(15(3)4)21(32)36-7-2/h8-12,15,17,26H,6-7,13-14H2,1-5H3,(H2,25,27,28)/t17-,37?/m0/s1.

What are the key properties of Ethyl (2S)-2-[[6-amino-9-benzyl-8-oxo-2-(propylsulfonimidoyl)purine-7-carbonyl]-methylamino]-3-methylbutanoate?

Ethyl (2S)-2-[[6-amino-9-benzyl-8-oxo-2-(propylsulfonimidoyl)purine-7-carbonyl]-methylamino]-3-methylbutanoate has a molecular weight of 531.64 g/mol, XLogP of 2.53, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for Ethyl (2S)-2-[[6-amino-9-benzyl-8-oxo-2-(propylsulfonimidoyl)purine-7-carbonyl]-methylamino]-3-methylbutanoate is sourced from PubChem (CID 134323781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 134323781 — identifiers, structure, computed properties (public domain)

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