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

C9H8N4O4S — CID 139016582

IUPAC2-[(6-methyl-4,7-dioxo-3,8-dihydropteridin-2-yl)sulfanyl]acetic acid
SMILESCc1nc2c(=O)[nH]c(SCC(=O)O)nc2[nH]c1=O
InChIInChI=1S/C9H8N4O4S/c1-3-7(16)11-6-5(10-3)8(17)13-9(12-6)18-2-4(14)15/h2H2,1H3,(H,14,15)(H2,11,12,13,16,17)
InChIKeyIOTFBSLMJUDXBO-UHFFFAOYSA-N
MW268.25 g/mol
LogP-0.51
Rot. Bonds3

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

2-[(6-methyl-4,7-dioxo-3,8-dihydropteridin-2-yl)sulfanyl]acetic acid (PubChem CID 139016582) has the molecular formula C9H8N4O4S and a molecular weight of 268.25 g/mol. Its IUPAC name is 2-[(6-methyl-4,7-dioxo-3,8-dihydropteridin-2-yl)sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[(6-methyl-4,7-dioxo-3,8-dihydropteridin-2-yl)sulfanyl]acetic acid
PubChem CID139016582
Molecular FormulaC9H8N4O4S
Molecular Weight268.25 g/mol
Exact Mass268.03
IUPAC Name2-[(6-methyl-4,7-dioxo-3,8-dihydropteridin-2-yl)sulfanyl]acetic acid
SMILESCc1nc2c(=O)[nH]c(SCC(=O)O)nc2[nH]c1=O
InChIInChI=1S/C9H8N4O4S/c1-3-7(16)11-6-5(10-3)8(17)13-9(12-6)18-2-4(14)15/h2H2,1H3,(H,14,15)(H2,11,12,13,16,17)
InChIKeyIOTFBSLMJUDXBO-UHFFFAOYSA-N
XLogP-0.51
TPSA128.80 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.25
LogP ≤ 5-0.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-(4-fluorophenyl)-2-[(6-methyl-4,7-dioxo-3,8-dihydropteridin-2-yl)sulfanyl]acetamide
CID 139016575
2-[[4-methyl-5-(3-methylbutyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetic acid
CID 135547367
2-[[6-oxo-4-(propan-2-ylsulfanylmethyl)-1H-pyrimidin-2-yl]sulfanyl]acetic acid
CID 136686341
N-tert-butyl-2-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]acetamide
CID 135456372
2-[[5-(4-fluorophenyl)-6-methyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetic acid
CID 28899460
2-[[1-(3,4-dimethylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetic acid
CID 135473768
2-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]-N-phenylacetamide
CID 135441944
N-(4-fluorophenyl)-2-[[5-(2-hydroxyethenyl)-4-methyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide
CID 159312440
N-(4-methylphenyl)-2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]acetamide
CID 135450400
2-[(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 135456870
2-[(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(2,6-dimethylphenyl)acetamide
CID 135445799
N-[(E)-benzylideneamino]-2-[(5-ethyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 136632205

Frequently Asked Questions

What is the IUPAC name of 2-[(6-methyl-4,7-dioxo-3,8-dihydropteridin-2-yl)sulfanyl]acetic acid?
The IUPAC name of 2-[(6-methyl-4,7-dioxo-3,8-dihydropteridin-2-yl)sulfanyl]acetic acid (CID 139016582) is 2-[(6-methyl-4,7-dioxo-3,8-dihydropteridin-2-yl)sulfanyl]acetic acid.
What is the SMILES notation for 2-[(6-methyl-4,7-dioxo-3,8-dihydropteridin-2-yl)sulfanyl]acetic acid?
The canonical SMILES for 2-[(6-methyl-4,7-dioxo-3,8-dihydropteridin-2-yl)sulfanyl]acetic acid is Cc1nc2c(=O)[nH]c(SCC(=O)O)nc2[nH]c1=O.
What is the InChIKey of 2-[(6-methyl-4,7-dioxo-3,8-dihydropteridin-2-yl)sulfanyl]acetic acid?
The InChIKey is IOTFBSLMJUDXBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N4O4S/c1-3-7(16)11-6-5(10-3)8(17)13-9(12-6)18-2-4(14)15/h2H2,1H3,(H,14,15)(H2,11,12,13,16,17).
What are the key properties of 2-[(6-methyl-4,7-dioxo-3,8-dihydropteridin-2-yl)sulfanyl]acetic acid?
2-[(6-methyl-4,7-dioxo-3,8-dihydropteridin-2-yl)sulfanyl]acetic acid has a molecular weight of 268.25 g/mol, XLogP of -0.51, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-methyl-4,7-dioxo-3,8-dihydropteridin-2-yl)sulfanyl]acetic acid is sourced from PubChem (CID 139016582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).