ethyl 2-[[6-amino-9-benzyl-8-oxo-2-(propylsulfonimidoyl)purine-7-carbonyl]-methylamino]-4-methylpentanoate

C25H35N7O5S — CID 134326525

IUPACethyl 2-[[6-amino-9-benzyl-8-oxo-2-(propylsulfonimidoyl)purine-7-carbonyl]-methylamino]-4-methylpentanoate
SMILES[H]N=S(=O)(CCC)c1nc(N)c2c(n1)n(Cc1ccccc1)c(=O)n2C(=O)N(C)C(CC(C)C)C(=O)OCC
InChIInChI=1S/C25H35N7O5S/c1-6-13-38(27,36)23-28-20(26)19-21(29-23)31(15-17-11-9-8-10-12-17)25(35)32(19)24(34)30(5)18(14-16(3)4)22(33)37-7-2/h8-12,16,18,27H,6-7,13-15H2,1-5H3,(H2,26,28,29)
InChIKeyBEXXTWHZAUNDOH-UHFFFAOYSA-N
MW545.67 g/mol
LogP2.92
Rot. Bonds10

About ethyl 2-[[6-amino-9-benzyl-8-oxo-2-(propylsulfonimidoyl)purine-7-carbonyl]-methylamino]-4-methylpentanoate

ethyl 2-[[6-amino-9-benzyl-8-oxo-2-(propylsulfonimidoyl)purine-7-carbonyl]-methylamino]-4-methylpentanoate (PubChem CID 134326525) has the molecular formula C25H35N7O5S and a molecular weight of 545.67 g/mol. Its IUPAC name is ethyl 2-[[6-amino-9-benzyl-8-oxo-2-(propylsulfonimidoyl)purine-7-carbonyl]-methylamino]-4-methylpentanoate.

Molecular Properties

Compound Nameethyl 2-[[6-amino-9-benzyl-8-oxo-2-(propylsulfonimidoyl)purine-7-carbonyl]-methylamino]-4-methylpentanoate
PubChem CID134326525
Molecular FormulaC25H35N7O5S
Molecular Weight545.67 g/mol
Exact Mass545.24
IUPAC Nameethyl 2-[[6-amino-9-benzyl-8-oxo-2-(propylsulfonimidoyl)purine-7-carbonyl]-methylamino]-4-methylpentanoate
SMILES[H]N=S(=O)(CCC)c1nc(N)c2c(n1)n(Cc1ccccc1)c(=O)n2C(=O)N(C)C(CC(C)C)C(=O)OCC
InChIInChI=1S/C25H35N7O5S/c1-6-13-38(27,36)23-28-20(26)19-21(29-23)31(15-17-11-9-8-10-12-17)25(35)32(19)24(34)30(5)18(14-16(3)4)22(33)37-7-2/h8-12,16,18,27H,6-7,13-15H2,1-5H3,(H2,26,28,29)
InChIKeyBEXXTWHZAUNDOH-UHFFFAOYSA-N
XLogP2.92
TPSA166.26 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.67
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze ethyl 2-[[6-amino-9-benzyl-8-oxo-2-(propylsulfonimidoyl)purine-7-carbonyl]-methylamino]-4-methylpentanoate with MolForge

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Related Compounds

6-amino-9-benzyl-N-methyl-8-oxo-N-propan-2-yl-2-(propylsulfonimidoyl)purine-7-carboxamide
CID 134306058
ethyl (2S)-2-[[6-amino-9-benzyl-8-oxo-2-(propylsulfonimidoyl)purine-7-carbonyl]-methylamino]-3-methylbutanoate
CID 134323781
6-amino-9-benzyl-N-methyl-8-oxo-N-propyl-2-(propylsulfonimidoyl)purine-7-carboxamide
CID 134308363
propan-2-yl (2S)-2-[[2-[6-amino-9-benzyl-8-oxo-2-(propylsulfonimidoyl)purin-7-yl]-2-oxoethyl]amino]-4-methylpentanoate
CID 151531325
6-amino-9-benzyl-7-[methyl-[(2S)-4-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopentan-2-yl]carbamoyl]-8-oxopurine-2-sulfinic acid;propane
CID 175064340
6-amino-N-ethyl-N-methyl-9-[(4-methylphenyl)methyl]-8-oxo-2-propylsulfonylpurine-7-carboxamide
CID 139391548
6-amino-9-[(4-bromophenyl)methyl]-N-ethyl-2-(ethylsulfonimidoyl)-N-methyl-8-oxopurine-7-carboxamide;6-amino-9-[(4-bromophenyl)methyl]-N-ethyl-2-(ethylsulfonimidoyl)-N-methyl-8-oxopurine-7-carboxamide;6-amino-9-[(4-bromophenyl)methyl]-N-ethyl-2-(ethylsulfonimidoyl)-N-methyl-8-oxopurine-7-carboxamide
CID 158159256
6-amino-9-[(4-chlorophenyl)methyl]-N-ethyl-N-methyl-8-oxo-2-propylsulfonylpurine-7-carboxamide
CID 139399674
4-[[6-amino-8-oxo-2-(propylsulfonimidoyl)-7H-purin-9-yl]methyl]benzamide
CID 122671697
6-amino-9-benzyl-2-(2-methoxyethylsulfonimidoyl)-7H-purin-8-one
CID 163407800
benzyl 2-[ethyl(methyl)amino]-4-methylpentanoate
CID 142105808
6-amino-N-methyl-9-[(4-methylphenyl)methyl]-8-oxo-N-propylpurine-7-carboxamide
CID 134360615

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[6-amino-9-benzyl-8-oxo-2-(propylsulfonimidoyl)purine-7-carbonyl]-methylamino]-4-methylpentanoate?
The IUPAC name of ethyl 2-[[6-amino-9-benzyl-8-oxo-2-(propylsulfonimidoyl)purine-7-carbonyl]-methylamino]-4-methylpentanoate (CID 134326525) is ethyl 2-[[6-amino-9-benzyl-8-oxo-2-(propylsulfonimidoyl)purine-7-carbonyl]-methylamino]-4-methylpentanoate.
What is the SMILES notation for ethyl 2-[[6-amino-9-benzyl-8-oxo-2-(propylsulfonimidoyl)purine-7-carbonyl]-methylamino]-4-methylpentanoate?
The canonical SMILES for ethyl 2-[[6-amino-9-benzyl-8-oxo-2-(propylsulfonimidoyl)purine-7-carbonyl]-methylamino]-4-methylpentanoate is [H]N=S(=O)(CCC)c1nc(N)c2c(n1)n(Cc1ccccc1)c(=O)n2C(=O)N(C)C(CC(C)C)C(=O)OCC.
What is the InChIKey of ethyl 2-[[6-amino-9-benzyl-8-oxo-2-(propylsulfonimidoyl)purine-7-carbonyl]-methylamino]-4-methylpentanoate?
The InChIKey is BEXXTWHZAUNDOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N7O5S/c1-6-13-38(27,36)23-28-20(26)19-21(29-23)31(15-17-11-9-8-10-12-17)25(35)32(19)24(34)30(5)18(14-16(3)4)22(33)37-7-2/h8-12,16,18,27H,6-7,13-15H2,1-5H3,(H2,26,28,29).
What are the key properties of ethyl 2-[[6-amino-9-benzyl-8-oxo-2-(propylsulfonimidoyl)purine-7-carbonyl]-methylamino]-4-methylpentanoate?
ethyl 2-[[6-amino-9-benzyl-8-oxo-2-(propylsulfonimidoyl)purine-7-carbonyl]-methylamino]-4-methylpentanoate has a molecular weight of 545.67 g/mol, XLogP of 2.92, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[6-amino-9-benzyl-8-oxo-2-(propylsulfonimidoyl)purine-7-carbonyl]-methylamino]-4-methylpentanoate is sourced from PubChem (CID 134326525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).