1-methyl-2,4,6-trioxo-5H-pteridine-7-carboxylic acid

C8H6N4O5 — CID 23422189

IUPAC1-methyl-2,4,6-trioxo-5H-pteridine-7-carboxylic acid
SMILESCn1c(=O)[nH]c(=O)c2[nH]c(=O)c(C(=O)O)nc21
InChIInChI=1S/C8H6N4O5/c1-12-4-2(5(13)11-8(12)17)10-6(14)3(9-4)7(15)16/h1H3,(H,10,14)(H,15,16)(H,11,13,17)
InChIKeyMFXMXJCPLDCVTQ-UHFFFAOYSA-N
MW238.16 g/mol
LogP-1.99
Rot. Bonds1

About 1-methyl-2,4,6-trioxo-5H-pteridine-7-carboxylic acid

1-methyl-2,4,6-trioxo-5H-pteridine-7-carboxylic acid (PubChem CID 23422189) has the molecular formula C8H6N4O5 and a molecular weight of 238.16 g/mol. Its IUPAC name is 1-methyl-2,4,6-trioxo-5H-pteridine-7-carboxylic acid.

Molecular Properties

Compound Name1-methyl-2,4,6-trioxo-5H-pteridine-7-carboxylic acid
PubChem CID23422189
Molecular FormulaC8H6N4O5
Molecular Weight238.16 g/mol
Exact Mass238.03
IUPAC Name1-methyl-2,4,6-trioxo-5H-pteridine-7-carboxylic acid
SMILESCn1c(=O)[nH]c(=O)c2[nH]c(=O)c(C(=O)O)nc21
InChIInChI=1S/C8H6N4O5/c1-12-4-2(5(13)11-8(12)17)10-6(14)3(9-4)7(15)16/h1H3,(H,10,14)(H,15,16)(H,11,13,17)
InChIKeyMFXMXJCPLDCVTQ-UHFFFAOYSA-N
XLogP-1.99
TPSA137.91 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.16
LogP ≤ 5-1.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-2,4,6-trioxo-5H-pteridine-7-carboxylic acid?
The IUPAC name of 1-methyl-2,4,6-trioxo-5H-pteridine-7-carboxylic acid (CID 23422189) is 1-methyl-2,4,6-trioxo-5H-pteridine-7-carboxylic acid.
What is the SMILES notation for 1-methyl-2,4,6-trioxo-5H-pteridine-7-carboxylic acid?
The canonical SMILES for 1-methyl-2,4,6-trioxo-5H-pteridine-7-carboxylic acid is Cn1c(=O)[nH]c(=O)c2[nH]c(=O)c(C(=O)O)nc21.
What is the InChIKey of 1-methyl-2,4,6-trioxo-5H-pteridine-7-carboxylic acid?
The InChIKey is MFXMXJCPLDCVTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6N4O5/c1-12-4-2(5(13)11-8(12)17)10-6(14)3(9-4)7(15)16/h1H3,(H,10,14)(H,15,16)(H,11,13,17).
What are the key properties of 1-methyl-2,4,6-trioxo-5H-pteridine-7-carboxylic acid?
1-methyl-2,4,6-trioxo-5H-pteridine-7-carboxylic acid has a molecular weight of 238.16 g/mol, XLogP of -1.99, 1 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2,4,6-trioxo-5H-pteridine-7-carboxylic acid is sourced from PubChem (CID 23422189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).