propan-2-yl (2S)-2-[[2-[6-amino-9-benzyl-8-oxo-2-(propylsulfonimidoyl)purin-7-yl]-2-oxoethyl]amino]-4-methylpentanoate

C26H37N7O5S — CID 151531325

IUPACpropan-2-yl (2S)-2-[[2-[6-amino-9-benzyl-8-oxo-2-(propylsulfonimidoyl)purin-7-yl]-2-oxoethyl]amino]-4-methylpentanoate
SMILES[H]N=S(=O)(CCC)c1nc(N)c2c(n1)n(Cc1ccccc1)c(=O)n2C(=O)CN[C@@H](CC(C)C)C(=O)OC(C)C
InChIInChI=1S/C26H37N7O5S/c1-6-12-39(28,37)25-30-22(27)21-23(31-25)32(15-18-10-8-7-9-11-18)26(36)33(21)20(34)14-29-19(13-16(2)3)24(35)38-17(4)5/h7-11,16-17,19,28-29H,6,12-15H2,1-5H3,(H2,27,30,31)/t19-,39?/m0/s1
InChIKeyPWNLPACRNYYCRZ-UGMFIPNESA-N
MW559.69 g/mol
LogP2.64
Rot. Bonds12

About propan-2-yl (2S)-2-[[2-[6-amino-9-benzyl-8-oxo-2-(propylsulfonimidoyl)purin-7-yl]-2-oxoethyl]amino]-4-methylpentanoate

propan-2-yl (2S)-2-[[2-[6-amino-9-benzyl-8-oxo-2-(propylsulfonimidoyl)purin-7-yl]-2-oxoethyl]amino]-4-methylpentanoate (PubChem CID 151531325) has the molecular formula C26H37N7O5S and a molecular weight of 559.69 g/mol. Its IUPAC name is propan-2-yl (2S)-2-[[2-[6-amino-9-benzyl-8-oxo-2-(propylsulfonimidoyl)purin-7-yl]-2-oxoethyl]amino]-4-methylpentanoate.

Molecular Properties

Compound Namepropan-2-yl (2S)-2-[[2-[6-amino-9-benzyl-8-oxo-2-(propylsulfonimidoyl)purin-7-yl]-2-oxoethyl]amino]-4-methylpentanoate
PubChem CID151531325
Molecular FormulaC26H37N7O5S
Molecular Weight559.69 g/mol
Exact Mass559.26
IUPAC Namepropan-2-yl (2S)-2-[[2-[6-amino-9-benzyl-8-oxo-2-(propylsulfonimidoyl)purin-7-yl]-2-oxoethyl]amino]-4-methylpentanoate
SMILES[H]N=S(=O)(CCC)c1nc(N)c2c(n1)n(Cc1ccccc1)c(=O)n2C(=O)CN[C@@H](CC(C)C)C(=O)OC(C)C
InChIInChI=1S/C26H37N7O5S/c1-6-12-39(28,37)25-30-22(27)21-23(31-25)32(15-18-10-8-7-9-11-18)26(36)33(21)20(34)14-29-19(13-16(2)3)24(35)38-17(4)5/h7-11,16-17,19,28-29H,6,12-15H2,1-5H3,(H2,27,30,31)/t19-,39?/m0/s1
InChIKeyPWNLPACRNYYCRZ-UGMFIPNESA-N
XLogP2.64
TPSA175.05 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.69
LogP ≤ 52.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

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Launch Full Analysis

Related Compounds

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-propan-2-yl-2-(propylsulfonimidoyl)purine-7-carboxamide
CID 134306058
6-amino-9-benzyl-N-methyl-8-oxo-N-propyl-2-(propylsulfonimidoyl)purine-7-carboxamide
CID 134308363
ethyl (2S)-2-[[6-amino-9-benzyl-8-oxo-2-(propylsulfonimidoyl)purine-7-carbonyl]-methylamino]-3-methylbutanoate
CID 134323781
6-amino-9-benzyl-7-(3,3-difluoropyrrolidine-1-carbonyl)-2-(propylsulfonimidoyl)purin-8-one
CID 134326963
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-N-ethyl-N-methyl-9-[(4-methylphenyl)methyl]-8-oxo-2-propylsulfonylpurine-7-carboxamide
CID 139391548
4-[[6-amino-8-oxo-2-(propylsulfonimidoyl)-7H-purin-9-yl]methyl]benzamide
CID 122671697
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-9-benzyl-2-(2-methoxyethylsulfonimidoyl)-7H-purin-8-one
CID 163407800
benzyl 2-(ethylamino)-4-methylpentanoate
CID 142463414

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2S)-2-[[2-[6-amino-9-benzyl-8-oxo-2-(propylsulfonimidoyl)purin-7-yl]-2-oxoethyl]amino]-4-methylpentanoate?
The IUPAC name of propan-2-yl (2S)-2-[[2-[6-amino-9-benzyl-8-oxo-2-(propylsulfonimidoyl)purin-7-yl]-2-oxoethyl]amino]-4-methylpentanoate (CID 151531325) is propan-2-yl (2S)-2-[[2-[6-amino-9-benzyl-8-oxo-2-(propylsulfonimidoyl)purin-7-yl]-2-oxoethyl]amino]-4-methylpentanoate.
What is the SMILES notation for propan-2-yl (2S)-2-[[2-[6-amino-9-benzyl-8-oxo-2-(propylsulfonimidoyl)purin-7-yl]-2-oxoethyl]amino]-4-methylpentanoate?
The canonical SMILES for propan-2-yl (2S)-2-[[2-[6-amino-9-benzyl-8-oxo-2-(propylsulfonimidoyl)purin-7-yl]-2-oxoethyl]amino]-4-methylpentanoate is [H]N=S(=O)(CCC)c1nc(N)c2c(n1)n(Cc1ccccc1)c(=O)n2C(=O)CN[C@@H](CC(C)C)C(=O)OC(C)C.
What is the InChIKey of propan-2-yl (2S)-2-[[2-[6-amino-9-benzyl-8-oxo-2-(propylsulfonimidoyl)purin-7-yl]-2-oxoethyl]amino]-4-methylpentanoate?
The InChIKey is PWNLPACRNYYCRZ-UGMFIPNESA-N. The full InChI is InChI=1S/C26H37N7O5S/c1-6-12-39(28,37)25-30-22(27)21-23(31-25)32(15-18-10-8-7-9-11-18)26(36)33(21)20(34)14-29-19(13-16(2)3)24(35)38-17(4)5/h7-11,16-17,19,28-29H,6,12-15H2,1-5H3,(H2,27,30,31)/t19-,39?/m0/s1.
What are the key properties of propan-2-yl (2S)-2-[[2-[6-amino-9-benzyl-8-oxo-2-(propylsulfonimidoyl)purin-7-yl]-2-oxoethyl]amino]-4-methylpentanoate?
propan-2-yl (2S)-2-[[2-[6-amino-9-benzyl-8-oxo-2-(propylsulfonimidoyl)purin-7-yl]-2-oxoethyl]amino]-4-methylpentanoate has a molecular weight of 559.69 g/mol, XLogP of 2.64, 12 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (2S)-2-[[2-[6-amino-9-benzyl-8-oxo-2-(propylsulfonimidoyl)purin-7-yl]-2-oxoethyl]amino]-4-methylpentanoate is sourced from PubChem (CID 151531325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).