(2R)-2-amino-3-(7-ethyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)sulfanylpropanoic acid

C15H23N7O3S — CID 70859769

IUPAC(2R)-2-amino-3-(7-ethyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)sulfanylpropanoic acid
SMILESCCn1c(N2CCNCC2)nc2nc(SC[C@H](N)C(=O)O)n(C)c(=O)c21
InChIInChI=1S/C15H23N7O3S/c1-3-22-10-11(18-14(22)21-6-4-17-5-7-21)19-15(20(2)12(10)23)26-8-9(16)13(24)25/h9,17H,3-8,16H2,1-2H3,(H,24,25)/t9-/m0/s1
InChIKeyGVPHJMVYJJNUOK-VIFPVBQESA-N
MW381.46 g/mol
LogP-0.94
Rot. Bonds6

About (2R)-2-amino-3-(7-ethyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)sulfanylpropanoic acid

(2R)-2-amino-3-(7-ethyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)sulfanylpropanoic acid (PubChem CID 70859769) has the molecular formula C15H23N7O3S and a molecular weight of 381.46 g/mol. Its IUPAC name is (2R)-2-amino-3-(7-ethyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)sulfanylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-amino-3-(7-ethyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)sulfanylpropanoic acid
PubChem CID70859769
Molecular FormulaC15H23N7O3S
Molecular Weight381.46 g/mol
Exact Mass381.16
IUPAC Name(2R)-2-amino-3-(7-ethyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)sulfanylpropanoic acid
SMILESCCn1c(N2CCNCC2)nc2nc(SC[C@H](N)C(=O)O)n(C)c(=O)c21
InChIInChI=1S/C15H23N7O3S/c1-3-22-10-11(18-14(22)21-6-4-17-5-7-21)19-15(20(2)12(10)23)26-8-9(16)13(24)25/h9,17H,3-8,16H2,1-2H3,(H,24,25)/t9-/m0/s1
InChIKeyGVPHJMVYJJNUOK-VIFPVBQESA-N
XLogP-0.94
TPSA131.30 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.46
LogP ≤ 5-0.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze (2R)-2-amino-3-(7-ethyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)sulfanylpropanoic acid with MolForge

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Launch Full Analysis

Related Compounds

7-ethyl-1-methyl-8-piperazin-1-yl-2-propylsulfanylpurin-6-one
CID 70859997
ethyl 2-(7-ethyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxypropanoate
CID 70859885
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-7-ethyl-1-methyl-8-piperazin-1-ylpurin-6-one
CID 70859726
7-ethyl-2-(furan-2-ylmethylsulfanyl)-1-methyl-8-piperazin-1-ylpurin-6-one
CID 70859794
7-ethyl-1-methyl-8-piperazin-1-yl-2-(propan-2-ylamino)purin-6-one
CID 70859793
2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)sulfanylacetamide
CID 59424112
7-ethyl-1-methyl-2-(4-nitrophenyl)sulfanyl-8-piperazin-1-ylpurin-6-one
CID 70859725
7-ethyl-1-methyl-2-phenoxy-8-piperazin-1-ylpurin-6-one
CID 70859811
7-ethyl-1-methyl-2-(4-methylphenoxy)-8-piperazin-1-ylpurin-6-one
CID 70859798
7-but-2-ynyl-2-cyclohexylsulfanyl-1-methyl-8-piperazin-1-ylpurin-6-one;2,2,2-trifluoroacetic acid
CID 23070761
7-ethyl-1-methyl-8-piperazin-1-yl-2-[2-(pyrrolidine-1-carbonyl)phenoxy]purin-6-one
CID 70860026
7-but-2-ynyl-2-(2,3-dihydroxypropylsulfanyl)-1-methyl-8-piperidin-1-ylpurin-6-one;2,2,2-trifluoroacetic acid
CID 91608351

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-3-(7-ethyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)sulfanylpropanoic acid?
The IUPAC name of (2R)-2-amino-3-(7-ethyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)sulfanylpropanoic acid (CID 70859769) is (2R)-2-amino-3-(7-ethyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)sulfanylpropanoic acid.
What is the SMILES notation for (2R)-2-amino-3-(7-ethyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)sulfanylpropanoic acid?
The canonical SMILES for (2R)-2-amino-3-(7-ethyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)sulfanylpropanoic acid is CCn1c(N2CCNCC2)nc2nc(SC[C@H](N)C(=O)O)n(C)c(=O)c21.
What is the InChIKey of (2R)-2-amino-3-(7-ethyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)sulfanylpropanoic acid?
The InChIKey is GVPHJMVYJJNUOK-VIFPVBQESA-N. The full InChI is InChI=1S/C15H23N7O3S/c1-3-22-10-11(18-14(22)21-6-4-17-5-7-21)19-15(20(2)12(10)23)26-8-9(16)13(24)25/h9,17H,3-8,16H2,1-2H3,(H,24,25)/t9-/m0/s1.
What are the key properties of (2R)-2-amino-3-(7-ethyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)sulfanylpropanoic acid?
(2R)-2-amino-3-(7-ethyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)sulfanylpropanoic acid has a molecular weight of 381.46 g/mol, XLogP of -0.94, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-3-(7-ethyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)sulfanylpropanoic acid is sourced from PubChem (CID 70859769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).