2-(2-amino-2-carboxyethyl)sulfanylacetate;[2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]-[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propyl]azanium

C23H32N6O9S — CID 110180932

IUPAC2-(2-amino-2-carboxyethyl)sulfanylacetate;[2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]-[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propyl]azanium
SMILESCn1c(=O)c2c(ncn2CCC[NH2+]CC(O)c2cc(O)cc(O)c2)n(C)c1=O.NC(CSCC(=O)[O-])C(=O)O
InChIInChI=1S/C18H23N5O5.C5H9NO4S/c1-21-16-15(17(27)22(2)18(21)28)23(10-20-16)5-3-4-19-9-14(26)11-6-12(24)8-13(25)7-11;6-3(5(9)10)1-11-2-4(7)8/h6-8,10,14,19,24-26H,3-5,9H2,1-2H3;3H,1-2,6H2,(H,7,8)(H,9,10)
InChIKeyKGLJEQHQKNQOPC-UHFFFAOYSA-N
MW568.61 g/mol
LogP-3.59
Rot. Bonds12

About 2-(2-amino-2-carboxyethyl)sulfanylacetate;[2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]-[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propyl]azanium

2-(2-amino-2-carboxyethyl)sulfanylacetate;[2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]-[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propyl]azanium (PubChem CID 110180932) has the molecular formula C23H32N6O9S and a molecular weight of 568.61 g/mol. Its IUPAC name is 2-(2-amino-2-carboxyethyl)sulfanylacetate;[2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]-[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propyl]azanium.

Molecular Properties

Compound Name2-(2-amino-2-carboxyethyl)sulfanylacetate;[2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]-[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propyl]azanium
PubChem CID110180932
Molecular FormulaC23H32N6O9S
Molecular Weight568.61 g/mol
Exact Mass568.20
IUPAC Name2-(2-amino-2-carboxyethyl)sulfanylacetate;[2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]-[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propyl]azanium
SMILESCn1c(=O)c2c(ncn2CCC[NH2+]CC(O)c2cc(O)cc(O)c2)n(C)c1=O.NC(CSCC(=O)[O-])C(=O)O
InChIInChI=1S/C18H23N5O5.C5H9NO4S/c1-21-16-15(17(27)22(2)18(21)28)23(10-20-16)5-3-4-19-9-14(26)11-6-12(24)8-13(25)7-11;6-3(5(9)10)1-11-2-4(7)8/h6-8,10,14,19,24-26H,3-5,9H2,1-2H3;3H,1-2,6H2,(H,7,8)(H,9,10)
InChIKeyKGLJEQHQKNQOPC-UHFFFAOYSA-N
XLogP-3.59
TPSA242.57 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500568.61
LogP ≤ 5-3.59
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl-(2-hydroxy-2-phenylethyl)azanium chloride
CID 110174112
7-[2-[[2-hydroxy-2-[4-hydroxy-3,5-di(propan-2-yl)phenyl]ethyl]amino]ethyl]-1,3-dimethylpurine-2,6-dione
CID 110176673
7-(15-hydroxypentadecyl)-1,3-dimethylpurine-2,6-dione
CID 67820115
[3-(4-acetamidophenoxy)-2-hydroxypropyl]-[4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butyl]azanium chloride
CID 110180993
3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-2-methylpropanoic acid
CID 54398406
7-[3-[[2-hydroxy-2-(4-hydroxy-3,5-dimethylphenyl)ethyl]amino]butyl]-1,3-dimethylpurine-2,6-dione
CID 3046580
4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butyl-[1-(4-hydroxyphenyl)propan-2-yl]azanium chloride
CID 110175147
7-(7-hydroxydecyl)-1,3-dimethylpurine-2,6-dione
CID 67820217
4-[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propoxy]-3-methoxybenzoic acid
CID 175110659
7-(3-chloro-3-hydroxypropyl)-1,3-dimethylpurine-2,6-dione
CID 70482858
[2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]-[1-(1,3-dimethyl-2,6-dioxopurin-7-yl)propan-2-yl]azanium chloride
CID 110176054
7-[2-hydroxy-2-(2-hydroxy-6-oxo-1H-pyridin-4-yl)ethyl]-1,3-dimethylpurine-2,6-dione;dihydrate
CID 110175189

Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-2-carboxyethyl)sulfanylacetate;[2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]-[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propyl]azanium?
The IUPAC name of 2-(2-amino-2-carboxyethyl)sulfanylacetate;[2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]-[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propyl]azanium (CID 110180932) is 2-(2-amino-2-carboxyethyl)sulfanylacetate;[2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]-[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propyl]azanium.
What is the SMILES notation for 2-(2-amino-2-carboxyethyl)sulfanylacetate;[2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]-[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propyl]azanium?
The canonical SMILES for 2-(2-amino-2-carboxyethyl)sulfanylacetate;[2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]-[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propyl]azanium is Cn1c(=O)c2c(ncn2CCC[NH2+]CC(O)c2cc(O)cc(O)c2)n(C)c1=O.NC(CSCC(=O)[O-])C(=O)O.
What is the InChIKey of 2-(2-amino-2-carboxyethyl)sulfanylacetate;[2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]-[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propyl]azanium?
The InChIKey is KGLJEQHQKNQOPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O5.C5H9NO4S/c1-21-16-15(17(27)22(2)18(21)28)23(10-20-16)5-3-4-19-9-14(26)11-6-12(24)8-13(25)7-11;6-3(5(9)10)1-11-2-4(7)8/h6-8,10,14,19,24-26H,3-5,9H2,1-2H3;3H,1-2,6H2,(H,7,8)(H,9,10).
What are the key properties of 2-(2-amino-2-carboxyethyl)sulfanylacetate;[2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]-[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propyl]azanium?
2-(2-amino-2-carboxyethyl)sulfanylacetate;[2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]-[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propyl]azanium has a molecular weight of 568.61 g/mol, XLogP of -3.59, 12 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-2-carboxyethyl)sulfanylacetate;[2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]-[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propyl]azanium is sourced from PubChem (CID 110180932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).