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

C24H33N7O5S — CID 134323781

IUPACethyl (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
InChIInChI=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
InChIKeyFFISZSIMYVJOIY-RJCPFHHISA-N
MW531.64 g/mol
LogP2.53
Rot. Bonds9

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 Nameethyl (2S)-2-[[6-amino-9-benzyl-8-oxo-2-(propylsulfonimidoyl)purine-7-carbonyl]-methylamino]-3-methylbutanoate
PubChem CID134323781
Molecular FormulaC24H33N7O5S
Molecular Weight531.64 g/mol
Exact Mass531.23
IUPAC Nameethyl (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
InChIInChI=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
InChIKeyFFISZSIMYVJOIY-RJCPFHHISA-N
XLogP2.53
TPSA166.26 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.64
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze ethyl (2S)-2-[[6-amino-9-benzyl-8-oxo-2-(propylsulfonimidoyl)purine-7-carbonyl]-methylamino]-3-methylbutanoate 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 2-[[6-amino-9-benzyl-8-oxo-2-(propylsulfonimidoyl)purine-7-carbonyl]-methylamino]-4-methylpentanoate
CID 134326525
6-amino-9-benzyl-N-methyl-8-oxo-N-propyl-2-(propylsulfonimidoyl)purine-7-carboxamide
CID 134308363
6-amino-9-benzyl-7-(3,3-difluoropyrrolidine-1-carbonyl)-2-(propylsulfonimidoyl)purin-8-one
CID 134326963
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-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
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
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
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 (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).