2-[3-[[6-amino-2-(2-hydroxyethylsulfanyl)-8-oxo-7H-purin-9-yl]methyl]phenyl]acetic acid

C16H17N5O4S — CID 59382598

IUPAC2-[3-[[6-amino-2-(2-hydroxyethylsulfanyl)-8-oxo-7H-purin-9-yl]methyl]phenyl]acetic acid
SMILESNc1nc(SCCO)nc2c1[nH]c(=O)n2Cc1cccc(CC(=O)O)c1
InChIInChI=1S/C16H17N5O4S/c17-13-12-14(20-15(19-13)26-5-4-22)21(16(25)18-12)8-10-3-1-2-9(6-10)7-11(23)24/h1-3,6,22H,4-5,7-8H2,(H,18,25)(H,23,24)(H2,17,19,20)
InChIKeyMGAMOZREWNWSOY-UHFFFAOYSA-N
MW375.41 g/mol
LogP0.46
Rot. Bonds7

About 2-[3-[[6-amino-2-(2-hydroxyethylsulfanyl)-8-oxo-7H-purin-9-yl]methyl]phenyl]acetic acid

2-[3-[[6-amino-2-(2-hydroxyethylsulfanyl)-8-oxo-7H-purin-9-yl]methyl]phenyl]acetic acid (PubChem CID 59382598) has the molecular formula C16H17N5O4S and a molecular weight of 375.41 g/mol. Its IUPAC name is 2-[3-[[6-amino-2-(2-hydroxyethylsulfanyl)-8-oxo-7H-purin-9-yl]methyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[[6-amino-2-(2-hydroxyethylsulfanyl)-8-oxo-7H-purin-9-yl]methyl]phenyl]acetic acid
PubChem CID59382598
Molecular FormulaC16H17N5O4S
Molecular Weight375.41 g/mol
Exact Mass375.10
IUPAC Name2-[3-[[6-amino-2-(2-hydroxyethylsulfanyl)-8-oxo-7H-purin-9-yl]methyl]phenyl]acetic acid
SMILESNc1nc(SCCO)nc2c1[nH]c(=O)n2Cc1cccc(CC(=O)O)c1
InChIInChI=1S/C16H17N5O4S/c17-13-12-14(20-15(19-13)26-5-4-22)21(16(25)18-12)8-10-3-1-2-9(6-10)7-11(23)24/h1-3,6,22H,4-5,7-8H2,(H,18,25)(H,23,24)(H2,17,19,20)
InChIKeyMGAMOZREWNWSOY-UHFFFAOYSA-N
XLogP0.46
TPSA147.12 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.41
LogP ≤ 50.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[[6-amino-2-(2-hydroxyethylsulfanyl)-8-oxo-7H-purin-9-yl]methyl]phenyl]acetic acid?
The IUPAC name of 2-[3-[[6-amino-2-(2-hydroxyethylsulfanyl)-8-oxo-7H-purin-9-yl]methyl]phenyl]acetic acid (CID 59382598) is 2-[3-[[6-amino-2-(2-hydroxyethylsulfanyl)-8-oxo-7H-purin-9-yl]methyl]phenyl]acetic acid.
What is the SMILES notation for 2-[3-[[6-amino-2-(2-hydroxyethylsulfanyl)-8-oxo-7H-purin-9-yl]methyl]phenyl]acetic acid?
The canonical SMILES for 2-[3-[[6-amino-2-(2-hydroxyethylsulfanyl)-8-oxo-7H-purin-9-yl]methyl]phenyl]acetic acid is Nc1nc(SCCO)nc2c1[nH]c(=O)n2Cc1cccc(CC(=O)O)c1.
What is the InChIKey of 2-[3-[[6-amino-2-(2-hydroxyethylsulfanyl)-8-oxo-7H-purin-9-yl]methyl]phenyl]acetic acid?
The InChIKey is MGAMOZREWNWSOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5O4S/c17-13-12-14(20-15(19-13)26-5-4-22)21(16(25)18-12)8-10-3-1-2-9(6-10)7-11(23)24/h1-3,6,22H,4-5,7-8H2,(H,18,25)(H,23,24)(H2,17,19,20).
What are the key properties of 2-[3-[[6-amino-2-(2-hydroxyethylsulfanyl)-8-oxo-7H-purin-9-yl]methyl]phenyl]acetic acid?
2-[3-[[6-amino-2-(2-hydroxyethylsulfanyl)-8-oxo-7H-purin-9-yl]methyl]phenyl]acetic acid has a molecular weight of 375.41 g/mol, XLogP of 0.46, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[6-amino-2-(2-hydroxyethylsulfanyl)-8-oxo-7H-purin-9-yl]methyl]phenyl]acetic acid is sourced from PubChem (CID 59382598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).