3,4-dihydroxy-4-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-6-yl)butanoic acid

C10H11N3O5 — CID 171877919

IUPAC3,4-dihydroxy-4-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-6-yl)butanoic acid
SMILESO=C(O)CC(O)C(O)c1cc2c(=O)[nH]cnn2c1
InChIInChI=1S/C10H11N3O5/c14-7(2-8(15)16)9(17)5-1-6-10(18)11-4-12-13(6)3-5/h1,3-4,7,9,14,17H,2H2,(H,15,16)(H,11,12,18)
InChIKeyNXMUPPVOSNANMS-UHFFFAOYSA-N
MW253.21 g/mol
LogP-1.11
Rot. Bonds4

About 3,4-dihydroxy-4-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-6-yl)butanoic acid

3,4-dihydroxy-4-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-6-yl)butanoic acid (PubChem CID 171877919) has the molecular formula C10H11N3O5 and a molecular weight of 253.21 g/mol. Its IUPAC name is 3,4-dihydroxy-4-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-6-yl)butanoic acid.

Molecular Properties

Compound Name3,4-dihydroxy-4-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-6-yl)butanoic acid
PubChem CID171877919
Molecular FormulaC10H11N3O5
Molecular Weight253.21 g/mol
Exact Mass253.07
IUPAC Name3,4-dihydroxy-4-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-6-yl)butanoic acid
SMILESO=C(O)CC(O)C(O)c1cc2c(=O)[nH]cnn2c1
InChIInChI=1S/C10H11N3O5/c14-7(2-8(15)16)9(17)5-1-6-10(18)11-4-12-13(6)3-5/h1,3-4,7,9,14,17H,2H2,(H,15,16)(H,11,12,18)
InChIKeyNXMUPPVOSNANMS-UHFFFAOYSA-N
XLogP-1.11
TPSA127.92 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.21
LogP ≤ 5-1.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 3,4-dihydroxy-4-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-6-yl)butanoic acid with MolForge

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Related Compounds

6-(4-amino-1,2-dihydroxybutyl)-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 171881501
iodomethane;6-methyl-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 145116229
4-(5-cyano-6-oxo-1H-pyridin-3-yl)-3,4-dihydroxybutanoic acid
CID 171877672
3,4-dihydroxy-4-(1H-pyrrolo[3,2-b]pyridin-6-yl)butanoic acid
CID 171877833
4-(3,5-diformylphenyl)-3,4-dihydroxybutanoic acid
CID 171877975
4-(2-aminopyrimidin-5-yl)-3,4-dihydroxybutanoic acid
CID 171877191
3,4-dihydroxy-4-[5-(2,2,2-trichloroacetyl)-1H-pyrrol-3-yl]butanoic acid
CID 171878370
6-[3-[(dimethylamino)methyl]phenyl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one;2,2,2-trifluoroacetic acid
CID 167761431
4-(4-amino-3,5-dichlorophenyl)-3,4-dihydroxybutanoic acid
CID 171877758
4-(5-formyl-2-hydroxyphenyl)-3,4-dihydroxybutanoic acid
CID 171877541
4-(3-formyl-5-methylphenyl)-3,4-dihydroxybutanoic acid
CID 171877613
4-(4-fluorosulfonylphenyl)-3,4-dihydroxybutanoic acid
CID 171877991

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydroxy-4-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-6-yl)butanoic acid?
The IUPAC name of 3,4-dihydroxy-4-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-6-yl)butanoic acid (CID 171877919) is 3,4-dihydroxy-4-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-6-yl)butanoic acid.
What is the SMILES notation for 3,4-dihydroxy-4-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-6-yl)butanoic acid?
The canonical SMILES for 3,4-dihydroxy-4-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-6-yl)butanoic acid is O=C(O)CC(O)C(O)c1cc2c(=O)[nH]cnn2c1.
What is the InChIKey of 3,4-dihydroxy-4-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-6-yl)butanoic acid?
The InChIKey is NXMUPPVOSNANMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N3O5/c14-7(2-8(15)16)9(17)5-1-6-10(18)11-4-12-13(6)3-5/h1,3-4,7,9,14,17H,2H2,(H,15,16)(H,11,12,18).
What are the key properties of 3,4-dihydroxy-4-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-6-yl)butanoic acid?
3,4-dihydroxy-4-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-6-yl)butanoic acid has a molecular weight of 253.21 g/mol, XLogP of -1.11, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydroxy-4-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-6-yl)butanoic acid is sourced from PubChem (CID 171877919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).