2-[(7-ethyl-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl)sulfanyl]acetic acid

C10H14N4O4S — CID 73257439

IUPAC2-[(7-ethyl-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl)sulfanyl]acetic acid
SMILESCCN1C(SCC(=O)O)=NC2C1C(=O)NC(=O)N2C
InChIInChI=1S/C10H14N4O4S/c1-3-14-6-7(11-10(14)19-4-5(15)16)13(2)9(18)12-8(6)17/h6-7H,3-4H2,1-2H3,(H,15,16)(H,12,17,18)
InChIKeyMMBLKLKRGNBGPL-UHFFFAOYSA-N
MW286.31 g/mol
LogP-0.63
Rot. Bonds3

About 2-[(7-ethyl-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl)sulfanyl]acetic acid

2-[(7-ethyl-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl)sulfanyl]acetic acid (PubChem CID 73257439) has the molecular formula C10H14N4O4S and a molecular weight of 286.31 g/mol. Its IUPAC name is 2-[(7-ethyl-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl)sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[(7-ethyl-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl)sulfanyl]acetic acid
PubChem CID73257439
Molecular FormulaC10H14N4O4S
Molecular Weight286.31 g/mol
Exact Mass286.07
IUPAC Name2-[(7-ethyl-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl)sulfanyl]acetic acid
SMILESCCN1C(SCC(=O)O)=NC2C1C(=O)NC(=O)N2C
InChIInChI=1S/C10H14N4O4S/c1-3-14-6-7(11-10(14)19-4-5(15)16)13(2)9(18)12-8(6)17/h6-7H,3-4H2,1-2H3,(H,15,16)(H,12,17,18)
InChIKeyMMBLKLKRGNBGPL-UHFFFAOYSA-N
XLogP-0.63
TPSA102.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.31
LogP ≤ 5-0.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(7-ethyl-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl)sulfanyl]acetic acid?
The IUPAC name of 2-[(7-ethyl-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl)sulfanyl]acetic acid (CID 73257439) is 2-[(7-ethyl-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl)sulfanyl]acetic acid.
What is the SMILES notation for 2-[(7-ethyl-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl)sulfanyl]acetic acid?
The canonical SMILES for 2-[(7-ethyl-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl)sulfanyl]acetic acid is CCN1C(SCC(=O)O)=NC2C1C(=O)NC(=O)N2C.
What is the InChIKey of 2-[(7-ethyl-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl)sulfanyl]acetic acid?
The InChIKey is MMBLKLKRGNBGPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N4O4S/c1-3-14-6-7(11-10(14)19-4-5(15)16)13(2)9(18)12-8(6)17/h6-7H,3-4H2,1-2H3,(H,15,16)(H,12,17,18).
What are the key properties of 2-[(7-ethyl-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl)sulfanyl]acetic acid?
2-[(7-ethyl-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl)sulfanyl]acetic acid has a molecular weight of 286.31 g/mol, XLogP of -0.63, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7-ethyl-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl)sulfanyl]acetic acid is sourced from PubChem (CID 73257439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).