ethyl (2R)-2-[7-[(3-bromophenyl)methyl]-3-methyl-2,6-dioxopurin-8-yl]sulfanylbutanoate

C19H21BrN4O4S — CID 985639

IUPACethyl (2R)-2-[7-[(3-bromophenyl)methyl]-3-methyl-2,6-dioxopurin-8-yl]sulfanylbutanoate
SMILESCCOC(=O)[C@@H](CC)Sc1nc2c(c(=O)[nH]c(=O)n2C)n1Cc1cccc(Br)c1
InChIInChI=1S/C19H21BrN4O4S/c1-4-13(17(26)28-5-2)29-19-21-15-14(16(25)22-18(27)23(15)3)24(19)10-11-7-6-8-12(20)9-11/h6-9,13H,4-5,10H2,1-3H3,(H,22,25,27)/t13-/m1/s1
InChIKeyWXQQKZJGQTUNAV-CYBMUJFWSA-N
MW481.37 g/mol
LogP2.67
Rot. Bonds7

About ethyl (2R)-2-[7-[(3-bromophenyl)methyl]-3-methyl-2,6-dioxopurin-8-yl]sulfanylbutanoate

ethyl (2R)-2-[7-[(3-bromophenyl)methyl]-3-methyl-2,6-dioxopurin-8-yl]sulfanylbutanoate (PubChem CID 985639) has the molecular formula C19H21BrN4O4S and a molecular weight of 481.37 g/mol. Its IUPAC name is ethyl (2R)-2-[7-[(3-bromophenyl)methyl]-3-methyl-2,6-dioxopurin-8-yl]sulfanylbutanoate.

Molecular Properties

Compound Nameethyl (2R)-2-[7-[(3-bromophenyl)methyl]-3-methyl-2,6-dioxopurin-8-yl]sulfanylbutanoate
PubChem CID985639
Molecular FormulaC19H21BrN4O4S
Molecular Weight481.37 g/mol
Exact Mass480.05
IUPAC Nameethyl (2R)-2-[7-[(3-bromophenyl)methyl]-3-methyl-2,6-dioxopurin-8-yl]sulfanylbutanoate
SMILESCCOC(=O)[C@@H](CC)Sc1nc2c(c(=O)[nH]c(=O)n2C)n1Cc1cccc(Br)c1
InChIInChI=1S/C19H21BrN4O4S/c1-4-13(17(26)28-5-2)29-19-21-15-14(16(25)22-18(27)23(15)3)24(19)10-11-7-6-8-12(20)9-11/h6-9,13H,4-5,10H2,1-3H3,(H,22,25,27)/t13-/m1/s1
InChIKeyWXQQKZJGQTUNAV-CYBMUJFWSA-N
XLogP2.67
TPSA98.98 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.37
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl (2R)-2-[7-[(3-bromophenyl)methyl]-3-methyl-2,6-dioxopurin-8-yl]sulfanylbutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanylbutanoate
CID 16739533
7-[(3-bromophenyl)methyl]-8-[(2R)-butan-2-yl]sulfanyl-3-methylpurine-2,6-dione
CID 1049689
ethyl 2-[7-[(3-bromophenyl)methyl]-1-(2-ethoxy-2-oxoethyl)-3-methyl-2,6-dioxopurin-8-yl]sulfanylbutanoate
CID 16739530
ethyl (2R)-2-(3-methyl-2,6-dioxo-7-propylpurin-8-yl)sulfanylbutanoate
CID 1004882
ethyl 2-[7-[(3-bromophenyl)methyl]-3-methyl-2,6-dioxo-1-prop-2-ynylpurin-8-yl]sulfanylbutanoate
CID 16739566
ethyl 2-[7-(2-amino-2-oxoethyl)-3-methyl-2,6-dioxopurin-8-yl]sulfanylbutanoate
CID 3125687
3-[7-[(3-bromophenyl)methyl]-3-methyl-2,6-dioxopurin-8-yl]sulfanylpropanoic acid
CID 985651
8-bromo-7-[(3-bromophenyl)methyl]-3-methylpurine-2,6-dione
CID 989209
ethyl (2R)-2-(3-methyl-2,6-dioxo-7-propan-2-ylpurin-8-yl)sulfanylbutanoate
CID 1108929
ethyl 2-(3-methyl-2,6-dioxo-7-propan-2-ylpurin-8-yl)sulfanylbutanoate
CID 3111705
7-benzyl-8-[(2S)-butan-2-yl]sulfanyl-3-methylpurine-2,6-dione
CID 912158
methyl (2R)-2-[3-methyl-7-[(4-methylphenyl)methyl]-2,6-dioxopurin-8-yl]sulfanylpropanoate
CID 985886

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-[7-[(3-bromophenyl)methyl]-3-methyl-2,6-dioxopurin-8-yl]sulfanylbutanoate?
The IUPAC name of ethyl (2R)-2-[7-[(3-bromophenyl)methyl]-3-methyl-2,6-dioxopurin-8-yl]sulfanylbutanoate (CID 985639) is ethyl (2R)-2-[7-[(3-bromophenyl)methyl]-3-methyl-2,6-dioxopurin-8-yl]sulfanylbutanoate.
What is the SMILES notation for ethyl (2R)-2-[7-[(3-bromophenyl)methyl]-3-methyl-2,6-dioxopurin-8-yl]sulfanylbutanoate?
The canonical SMILES for ethyl (2R)-2-[7-[(3-bromophenyl)methyl]-3-methyl-2,6-dioxopurin-8-yl]sulfanylbutanoate is CCOC(=O)[C@@H](CC)Sc1nc2c(c(=O)[nH]c(=O)n2C)n1Cc1cccc(Br)c1.
What is the InChIKey of ethyl (2R)-2-[7-[(3-bromophenyl)methyl]-3-methyl-2,6-dioxopurin-8-yl]sulfanylbutanoate?
The InChIKey is WXQQKZJGQTUNAV-CYBMUJFWSA-N. The full InChI is InChI=1S/C19H21BrN4O4S/c1-4-13(17(26)28-5-2)29-19-21-15-14(16(25)22-18(27)23(15)3)24(19)10-11-7-6-8-12(20)9-11/h6-9,13H,4-5,10H2,1-3H3,(H,22,25,27)/t13-/m1/s1.
What are the key properties of ethyl (2R)-2-[7-[(3-bromophenyl)methyl]-3-methyl-2,6-dioxopurin-8-yl]sulfanylbutanoate?
ethyl (2R)-2-[7-[(3-bromophenyl)methyl]-3-methyl-2,6-dioxopurin-8-yl]sulfanylbutanoate has a molecular weight of 481.37 g/mol, XLogP of 2.67, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-[7-[(3-bromophenyl)methyl]-3-methyl-2,6-dioxopurin-8-yl]sulfanylbutanoate is sourced from PubChem (CID 985639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).