methyl 4-[2-(2-amino-4-oxo-3H-pteridin-6-yl)ethylsulfanyl]benzoate

C16H15N5O3S — CID 136502411

IUPACmethyl 4-[2-(2-amino-4-oxo-3H-pteridin-6-yl)ethylsulfanyl]benzoate
SMILESCOC(=O)c1ccc(SCCc2cnc3nc(N)[nH]c(=O)c3n2)cc1
InChIInChI=1S/C16H15N5O3S/c1-24-15(23)9-2-4-11(5-3-9)25-7-6-10-8-18-13-12(19-10)14(22)21-16(17)20-13/h2-5,8H,6-7H2,1H3,(H3,17,18,20,21,22)
InChIKeyIAJHSXDOGPFPOQ-UHFFFAOYSA-N
MW357.40 g/mol
LogP1.42
Rot. Bonds5

About methyl 4-[2-(2-amino-4-oxo-3H-pteridin-6-yl)ethylsulfanyl]benzoate

methyl 4-[2-(2-amino-4-oxo-3H-pteridin-6-yl)ethylsulfanyl]benzoate (PubChem CID 136502411) has the molecular formula C16H15N5O3S and a molecular weight of 357.40 g/mol. Its IUPAC name is methyl 4-[2-(2-amino-4-oxo-3H-pteridin-6-yl)ethylsulfanyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-(2-amino-4-oxo-3H-pteridin-6-yl)ethylsulfanyl]benzoate
PubChem CID136502411
Molecular FormulaC16H15N5O3S
Molecular Weight357.40 g/mol
Exact Mass357.09
IUPAC Namemethyl 4-[2-(2-amino-4-oxo-3H-pteridin-6-yl)ethylsulfanyl]benzoate
SMILESCOC(=O)c1ccc(SCCc2cnc3nc(N)[nH]c(=O)c3n2)cc1
InChIInChI=1S/C16H15N5O3S/c1-24-15(23)9-2-4-11(5-3-9)25-7-6-10-8-18-13-12(19-10)14(22)21-16(17)20-13/h2-5,8H,6-7H2,1H3,(H3,17,18,20,21,22)
InChIKeyIAJHSXDOGPFPOQ-UHFFFAOYSA-N
XLogP1.42
TPSA123.85 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.40
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze methyl 4-[2-(2-amino-4-oxo-3H-pteridin-6-yl)ethylsulfanyl]benzoate with MolForge

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Related Compounds

4-[3-(2-amino-4-oxo-3H-pteridin-6-yl)propylamino]benzoic acid
CID 135481227
2-amino-6-(3-hydroxypropyl)-3H-pteridin-4-one
CID 137234292
4-[2-(2,4-diaminopteridin-6-yl)ethylsulfanyl]benzoic acid
CID 12658994
4-[2-(2-amino-4-oxo-3H-pteridin-6-yl)ethyl]-N-propylbenzamide;bis(carbon dioxide)
CID 160888708
2-amino-6-(2-phenylethyl)-3H-pteridin-4-one
CID 135840208
4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoate
CID 135510645
ethyl 4-[3-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)propylsulfanyl]benzoate
CID 135976864
methyl (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]propanoate
CID 140645294
azanium 4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoate
CID 141323082
2-[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]phenyl]-2-oxoacetic acid
CID 136660568
2-amino-6-[(1-hydroxyethylamino)methyl]-3H-pteridin-4-one
CID 163537979
6-(2-amino-4-oxo-3H-pteridin-6-yl)-3-methylhexanoic acid
CID 158588014

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-(2-amino-4-oxo-3H-pteridin-6-yl)ethylsulfanyl]benzoate?
The IUPAC name of methyl 4-[2-(2-amino-4-oxo-3H-pteridin-6-yl)ethylsulfanyl]benzoate (CID 136502411) is methyl 4-[2-(2-amino-4-oxo-3H-pteridin-6-yl)ethylsulfanyl]benzoate.
What is the SMILES notation for methyl 4-[2-(2-amino-4-oxo-3H-pteridin-6-yl)ethylsulfanyl]benzoate?
The canonical SMILES for methyl 4-[2-(2-amino-4-oxo-3H-pteridin-6-yl)ethylsulfanyl]benzoate is COC(=O)c1ccc(SCCc2cnc3nc(N)[nH]c(=O)c3n2)cc1.
What is the InChIKey of methyl 4-[2-(2-amino-4-oxo-3H-pteridin-6-yl)ethylsulfanyl]benzoate?
The InChIKey is IAJHSXDOGPFPOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N5O3S/c1-24-15(23)9-2-4-11(5-3-9)25-7-6-10-8-18-13-12(19-10)14(22)21-16(17)20-13/h2-5,8H,6-7H2,1H3,(H3,17,18,20,21,22).
What are the key properties of methyl 4-[2-(2-amino-4-oxo-3H-pteridin-6-yl)ethylsulfanyl]benzoate?
methyl 4-[2-(2-amino-4-oxo-3H-pteridin-6-yl)ethylsulfanyl]benzoate has a molecular weight of 357.40 g/mol, XLogP of 1.42, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-(2-amino-4-oxo-3H-pteridin-6-yl)ethylsulfanyl]benzoate is sourced from PubChem (CID 136502411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).