5-hydroxy-4,6-dioxo-3-[[(2R)-oxolan-2-yl]methyl]-1-(thiophen-3-ylmethyl)-2H-pyrido[2,1-f][1,2,4]triazine-7-carboxylic acid

C18H19N3O6S — CID 91002556

IUPAC5-hydroxy-4,6-dioxo-3-[[(2R)-oxolan-2-yl]methyl]-1-(thiophen-3-ylmethyl)-2H-pyrido[2,1-f][1,2,4]triazine-7-carboxylic acid
SMILESO=C(O)c1cn2c(c(O)c1=O)C(=O)N(C[C@H]1CCCO1)CN2Cc1ccsc1
InChIInChI=1S/C18H19N3O6S/c22-15-13(18(25)26)8-21-14(16(15)23)17(24)19(7-12-2-1-4-27-12)10-20(21)6-11-3-5-28-9-11/h3,5,8-9,12,23H,1-2,4,6-7,10H2,(H,25,26)/t12-/m1/s1
InChIKeyJYGJKCHFVXDCEU-GFCCVEGCSA-N
MW405.43 g/mol
LogP1.04
Rot. Bonds5

About 5-hydroxy-4,6-dioxo-3-[[(2R)-oxolan-2-yl]methyl]-1-(thiophen-3-ylmethyl)-2H-pyrido[2,1-f][1,2,4]triazine-7-carboxylic acid

5-hydroxy-4,6-dioxo-3-[[(2R)-oxolan-2-yl]methyl]-1-(thiophen-3-ylmethyl)-2H-pyrido[2,1-f][1,2,4]triazine-7-carboxylic acid (PubChem CID 91002556) has the molecular formula C18H19N3O6S and a molecular weight of 405.43 g/mol. Its IUPAC name is 5-hydroxy-4,6-dioxo-3-[[(2R)-oxolan-2-yl]methyl]-1-(thiophen-3-ylmethyl)-2H-pyrido[2,1-f][1,2,4]triazine-7-carboxylic acid.

Molecular Properties

Compound Name5-hydroxy-4,6-dioxo-3-[[(2R)-oxolan-2-yl]methyl]-1-(thiophen-3-ylmethyl)-2H-pyrido[2,1-f][1,2,4]triazine-7-carboxylic acid
PubChem CID91002556
Molecular FormulaC18H19N3O6S
Molecular Weight405.43 g/mol
Exact Mass405.10
IUPAC Name5-hydroxy-4,6-dioxo-3-[[(2R)-oxolan-2-yl]methyl]-1-(thiophen-3-ylmethyl)-2H-pyrido[2,1-f][1,2,4]triazine-7-carboxylic acid
SMILESO=C(O)c1cn2c(c(O)c1=O)C(=O)N(C[C@H]1CCCO1)CN2Cc1ccsc1
InChIInChI=1S/C18H19N3O6S/c22-15-13(18(25)26)8-21-14(16(15)23)17(24)19(7-12-2-1-4-27-12)10-20(21)6-11-3-5-28-9-11/h3,5,8-9,12,23H,1-2,4,6-7,10H2,(H,25,26)/t12-/m1/s1
InChIKeyJYGJKCHFVXDCEU-GFCCVEGCSA-N
XLogP1.04
TPSA112.31 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.43
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-4,6-dioxo-3-[[(2R)-oxolan-2-yl]methyl]-1-(thiophen-3-ylmethyl)-2H-pyrido[2,1-f][1,2,4]triazine-7-carboxylic acid?
The IUPAC name of 5-hydroxy-4,6-dioxo-3-[[(2R)-oxolan-2-yl]methyl]-1-(thiophen-3-ylmethyl)-2H-pyrido[2,1-f][1,2,4]triazine-7-carboxylic acid (CID 91002556) is 5-hydroxy-4,6-dioxo-3-[[(2R)-oxolan-2-yl]methyl]-1-(thiophen-3-ylmethyl)-2H-pyrido[2,1-f][1,2,4]triazine-7-carboxylic acid.
What is the SMILES notation for 5-hydroxy-4,6-dioxo-3-[[(2R)-oxolan-2-yl]methyl]-1-(thiophen-3-ylmethyl)-2H-pyrido[2,1-f][1,2,4]triazine-7-carboxylic acid?
The canonical SMILES for 5-hydroxy-4,6-dioxo-3-[[(2R)-oxolan-2-yl]methyl]-1-(thiophen-3-ylmethyl)-2H-pyrido[2,1-f][1,2,4]triazine-7-carboxylic acid is O=C(O)c1cn2c(c(O)c1=O)C(=O)N(C[C@H]1CCCO1)CN2Cc1ccsc1.
What is the InChIKey of 5-hydroxy-4,6-dioxo-3-[[(2R)-oxolan-2-yl]methyl]-1-(thiophen-3-ylmethyl)-2H-pyrido[2,1-f][1,2,4]triazine-7-carboxylic acid?
The InChIKey is JYGJKCHFVXDCEU-GFCCVEGCSA-N. The full InChI is InChI=1S/C18H19N3O6S/c22-15-13(18(25)26)8-21-14(16(15)23)17(24)19(7-12-2-1-4-27-12)10-20(21)6-11-3-5-28-9-11/h3,5,8-9,12,23H,1-2,4,6-7,10H2,(H,25,26)/t12-/m1/s1.
What are the key properties of 5-hydroxy-4,6-dioxo-3-[[(2R)-oxolan-2-yl]methyl]-1-(thiophen-3-ylmethyl)-2H-pyrido[2,1-f][1,2,4]triazine-7-carboxylic acid?
5-hydroxy-4,6-dioxo-3-[[(2R)-oxolan-2-yl]methyl]-1-(thiophen-3-ylmethyl)-2H-pyrido[2,1-f][1,2,4]triazine-7-carboxylic acid has a molecular weight of 405.43 g/mol, XLogP of 1.04, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-4,6-dioxo-3-[[(2R)-oxolan-2-yl]methyl]-1-(thiophen-3-ylmethyl)-2H-pyrido[2,1-f][1,2,4]triazine-7-carboxylic acid is sourced from PubChem (CID 91002556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).