disodium;[2,4-dioxo-9-thiophen-3-yl-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridin-3-yl]methyl phosphate

C22H12F3N4Na2O6PS — CID 86303121

IUPACdisodium;[2,4-dioxo-9-thiophen-3-yl-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridin-3-yl]methyl phosphate
SMILESO=c1c2cnc3ccc(-c4ccsc4)nc3c2n(-c2cccc(C(F)(F)F)c2)c(=O)n1COP(=O)([O-])[O-].[Na+].[Na+]
InChIInChI=1S/C22H14F3N4O6PS.2Na/c23-22(24,25)13-2-1-3-14(8-13)29-19-15(20(30)28(21(29)31)11-35-36(32,33)34)9-26-17-5-4-16(27-18(17)19)12-6-7-37-10-12;;/h1-10H,11H2,(H2,32,33,34);;/q;2*+1/p-2
InChIKeyNQRAUFYOUQXJTQ-UHFFFAOYSA-L
MW594.38 g/mol
LogP-3.35
Rot. Bonds5

About disodium;[2,4-dioxo-9-thiophen-3-yl-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridin-3-yl]methyl phosphate

disodium;[2,4-dioxo-9-thiophen-3-yl-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridin-3-yl]methyl phosphate (PubChem CID 86303121) has the molecular formula C22H12F3N4Na2O6PS and a molecular weight of 594.38 g/mol. Its IUPAC name is disodium;[2,4-dioxo-9-thiophen-3-yl-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridin-3-yl]methyl phosphate.

Molecular Properties

Compound Namedisodium;[2,4-dioxo-9-thiophen-3-yl-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridin-3-yl]methyl phosphate
PubChem CID86303121
Molecular FormulaC22H12F3N4Na2O6PS
Molecular Weight594.38 g/mol
Exact Mass594.00
IUPAC Namedisodium;[2,4-dioxo-9-thiophen-3-yl-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridin-3-yl]methyl phosphate
SMILESO=c1c2cnc3ccc(-c4ccsc4)nc3c2n(-c2cccc(C(F)(F)F)c2)c(=O)n1COP(=O)([O-])[O-].[Na+].[Na+]
InChIInChI=1S/C22H14F3N4O6PS.2Na/c23-22(24,25)13-2-1-3-14(8-13)29-19-15(20(30)28(21(29)31)11-35-36(32,33)34)9-26-17-5-4-16(27-18(17)19)12-6-7-37-10-12;;/h1-10H,11H2,(H2,32,33,34);;/q;2*+1/p-2
InChIKeyNQRAUFYOUQXJTQ-UHFFFAOYSA-L
XLogP-3.35
TPSA142.20 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.38
LogP ≤ 5-3.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of disodium;[2,4-dioxo-9-thiophen-3-yl-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridin-3-yl]methyl phosphate?
The IUPAC name of disodium;[2,4-dioxo-9-thiophen-3-yl-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridin-3-yl]methyl phosphate (CID 86303121) is disodium;[2,4-dioxo-9-thiophen-3-yl-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridin-3-yl]methyl phosphate.
What is the SMILES notation for disodium;[2,4-dioxo-9-thiophen-3-yl-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridin-3-yl]methyl phosphate?
The canonical SMILES for disodium;[2,4-dioxo-9-thiophen-3-yl-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridin-3-yl]methyl phosphate is O=c1c2cnc3ccc(-c4ccsc4)nc3c2n(-c2cccc(C(F)(F)F)c2)c(=O)n1COP(=O)([O-])[O-].[Na+].[Na+].
What is the InChIKey of disodium;[2,4-dioxo-9-thiophen-3-yl-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridin-3-yl]methyl phosphate?
The InChIKey is NQRAUFYOUQXJTQ-UHFFFAOYSA-L. The full InChI is InChI=1S/C22H14F3N4O6PS.2Na/c23-22(24,25)13-2-1-3-14(8-13)29-19-15(20(30)28(21(29)31)11-35-36(32,33)34)9-26-17-5-4-16(27-18(17)19)12-6-7-37-10-12;;/h1-10H,11H2,(H2,32,33,34);;/q;2*+1/p-2.
What are the key properties of disodium;[2,4-dioxo-9-thiophen-3-yl-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridin-3-yl]methyl phosphate?
disodium;[2,4-dioxo-9-thiophen-3-yl-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridin-3-yl]methyl phosphate has a molecular weight of 594.38 g/mol, XLogP of -3.35, 5 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;[2,4-dioxo-9-thiophen-3-yl-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridin-3-yl]methyl phosphate is sourced from PubChem (CID 86303121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).