5-[[3-[(2-amino-3,4-dioxocyclobuten-1-yl)amino]-4-fluorophenyl]methylcarbamoyl]tetrazolo[1,5-a]pyrimidine-7-carboxylic acid

C17H11FN8O5 — CID 90888600

IUPAC5-[[3-[(2-amino-3,4-dioxocyclobuten-1-yl)amino]-4-fluorophenyl]methylcarbamoyl]tetrazolo[1,5-a]pyrimidine-7-carboxylic acid
SMILESNc1c(Nc2cc(CNC(=O)c3cc(C(=O)O)n4nnnc4n3)ccc2F)c(=O)c1=O
InChIInChI=1S/C17H11FN8O5/c18-7-2-1-6(3-8(7)21-12-11(19)13(27)14(12)28)5-20-15(29)9-4-10(16(30)31)26-17(22-9)23-24-25-26/h1-4,21H,5,19H2,(H,20,29)(H,30,31)
InChIKeyOZOJIMRVYPPMKU-UHFFFAOYSA-N
MW426.32 g/mol
LogP-0.79
Rot. Bonds6

About 5-[[3-[(2-amino-3,4-dioxocyclobuten-1-yl)amino]-4-fluorophenyl]methylcarbamoyl]tetrazolo[1,5-a]pyrimidine-7-carboxylic acid

5-[[3-[(2-amino-3,4-dioxocyclobuten-1-yl)amino]-4-fluorophenyl]methylcarbamoyl]tetrazolo[1,5-a]pyrimidine-7-carboxylic acid (PubChem CID 90888600) has the molecular formula C17H11FN8O5 and a molecular weight of 426.32 g/mol. Its IUPAC name is 5-[[3-[(2-amino-3,4-dioxocyclobuten-1-yl)amino]-4-fluorophenyl]methylcarbamoyl]tetrazolo[1,5-a]pyrimidine-7-carboxylic acid.

Molecular Properties

Compound Name5-[[3-[(2-amino-3,4-dioxocyclobuten-1-yl)amino]-4-fluorophenyl]methylcarbamoyl]tetrazolo[1,5-a]pyrimidine-7-carboxylic acid
PubChem CID90888600
Molecular FormulaC17H11FN8O5
Molecular Weight426.32 g/mol
Exact Mass426.08
IUPAC Name5-[[3-[(2-amino-3,4-dioxocyclobuten-1-yl)amino]-4-fluorophenyl]methylcarbamoyl]tetrazolo[1,5-a]pyrimidine-7-carboxylic acid
SMILESNc1c(Nc2cc(CNC(=O)c3cc(C(=O)O)n4nnnc4n3)ccc2F)c(=O)c1=O
InChIInChI=1S/C17H11FN8O5/c18-7-2-1-6(3-8(7)21-12-11(19)13(27)14(12)28)5-20-15(29)9-4-10(16(30)31)26-17(22-9)23-24-25-26/h1-4,21H,5,19H2,(H,20,29)(H,30,31)
InChIKeyOZOJIMRVYPPMKU-UHFFFAOYSA-N
XLogP-0.79
TPSA194.56 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.32
LogP ≤ 5-0.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[[3-[(2-amino-3,4-dioxocyclobuten-1-yl)amino]-4-fluorophenyl]methylcarbamoyl]tetrazolo[1,5-a]pyrimidine-7-carboxylic acid?
The IUPAC name of 5-[[3-[(2-amino-3,4-dioxocyclobuten-1-yl)amino]-4-fluorophenyl]methylcarbamoyl]tetrazolo[1,5-a]pyrimidine-7-carboxylic acid (CID 90888600) is 5-[[3-[(2-amino-3,4-dioxocyclobuten-1-yl)amino]-4-fluorophenyl]methylcarbamoyl]tetrazolo[1,5-a]pyrimidine-7-carboxylic acid.
What is the SMILES notation for 5-[[3-[(2-amino-3,4-dioxocyclobuten-1-yl)amino]-4-fluorophenyl]methylcarbamoyl]tetrazolo[1,5-a]pyrimidine-7-carboxylic acid?
The canonical SMILES for 5-[[3-[(2-amino-3,4-dioxocyclobuten-1-yl)amino]-4-fluorophenyl]methylcarbamoyl]tetrazolo[1,5-a]pyrimidine-7-carboxylic acid is Nc1c(Nc2cc(CNC(=O)c3cc(C(=O)O)n4nnnc4n3)ccc2F)c(=O)c1=O.
What is the InChIKey of 5-[[3-[(2-amino-3,4-dioxocyclobuten-1-yl)amino]-4-fluorophenyl]methylcarbamoyl]tetrazolo[1,5-a]pyrimidine-7-carboxylic acid?
The InChIKey is OZOJIMRVYPPMKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11FN8O5/c18-7-2-1-6(3-8(7)21-12-11(19)13(27)14(12)28)5-20-15(29)9-4-10(16(30)31)26-17(22-9)23-24-25-26/h1-4,21H,5,19H2,(H,20,29)(H,30,31).
What are the key properties of 5-[[3-[(2-amino-3,4-dioxocyclobuten-1-yl)amino]-4-fluorophenyl]methylcarbamoyl]tetrazolo[1,5-a]pyrimidine-7-carboxylic acid?
5-[[3-[(2-amino-3,4-dioxocyclobuten-1-yl)amino]-4-fluorophenyl]methylcarbamoyl]tetrazolo[1,5-a]pyrimidine-7-carboxylic acid has a molecular weight of 426.32 g/mol, XLogP of -0.79, 6 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-[(2-amino-3,4-dioxocyclobuten-1-yl)amino]-4-fluorophenyl]methylcarbamoyl]tetrazolo[1,5-a]pyrimidine-7-carboxylic acid is sourced from PubChem (CID 90888600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).