10-[2-[2-(1,1-dihydroxy-3-oxo-1,2,5-thiadiazolidin-2-yl)ethylamino]ethyl]-7,8-dimethylbenzo[g]pteridine-2,4-dione;2,2,2-trifluoroacetic acid

C20H24F3N7O7S — CID 89183560

IUPAC10-[2-[2-(1,1-dihydroxy-3-oxo-1,2,5-thiadiazolidin-2-yl)ethylamino]ethyl]-7,8-dimethylbenzo[g]pteridine-2,4-dione;2,2,2-trifluoroacetic acid
SMILESCc1cc2nc3c(=O)[nH]c(=O)nc-3n(CCNCCN3C(=O)CNS3(O)O)c2cc1C.O=C(O)C(F)(F)F
InChIInChI=1S/C18H23N7O5S.C2HF3O2/c1-10-7-12-13(8-11(10)2)24(16-15(21-12)17(27)23-18(28)22-16)5-3-19-4-6-25-14(26)9-20-31(25,29)30;3-2(4,5)1(6)7/h7-8,19-20,29-30H,3-6,9H2,1-2H3,(H,23,27,28);(H,6,7)
InChIKeyGNTQEQFEKIDARJ-UHFFFAOYSA-N
MW563.52 g/mol
LogP0.44
Rot. Bonds6

About 10-[2-[2-(1,1-dihydroxy-3-oxo-1,2,5-thiadiazolidin-2-yl)ethylamino]ethyl]-7,8-dimethylbenzo[g]pteridine-2,4-dione;2,2,2-trifluoroacetic acid

10-[2-[2-(1,1-dihydroxy-3-oxo-1,2,5-thiadiazolidin-2-yl)ethylamino]ethyl]-7,8-dimethylbenzo[g]pteridine-2,4-dione;2,2,2-trifluoroacetic acid (PubChem CID 89183560) has the molecular formula C20H24F3N7O7S and a molecular weight of 563.52 g/mol. Its IUPAC name is 10-[2-[2-(1,1-dihydroxy-3-oxo-1,2,5-thiadiazolidin-2-yl)ethylamino]ethyl]-7,8-dimethylbenzo[g]pteridine-2,4-dione;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name10-[2-[2-(1,1-dihydroxy-3-oxo-1,2,5-thiadiazolidin-2-yl)ethylamino]ethyl]-7,8-dimethylbenzo[g]pteridine-2,4-dione;2,2,2-trifluoroacetic acid
PubChem CID89183560
Molecular FormulaC20H24F3N7O7S
Molecular Weight563.52 g/mol
Exact Mass563.14
IUPAC Name10-[2-[2-(1,1-dihydroxy-3-oxo-1,2,5-thiadiazolidin-2-yl)ethylamino]ethyl]-7,8-dimethylbenzo[g]pteridine-2,4-dione;2,2,2-trifluoroacetic acid
SMILESCc1cc2nc3c(=O)[nH]c(=O)nc-3n(CCNCCN3C(=O)CNS3(O)O)c2cc1C.O=C(O)C(F)(F)F
InChIInChI=1S/C18H23N7O5S.C2HF3O2/c1-10-7-12-13(8-11(10)2)24(16-15(21-12)17(27)23-18(28)22-16)5-3-19-4-6-25-14(26)9-20-31(25,29)30;3-2(4,5)1(6)7/h7-8,19-20,29-30H,3-6,9H2,1-2H3,(H,23,27,28);(H,6,7)
InChIKeyGNTQEQFEKIDARJ-UHFFFAOYSA-N
XLogP0.44
TPSA202.77 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500563.52
LogP ≤ 50.44
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 10-[2-[2-(1,1-dihydroxy-3-oxo-1,2,5-thiadiazolidin-2-yl)ethylamino]ethyl]-7,8-dimethylbenzo[g]pteridine-2,4-dione;2,2,2-trifluoroacetic acid?
The IUPAC name of 10-[2-[2-(1,1-dihydroxy-3-oxo-1,2,5-thiadiazolidin-2-yl)ethylamino]ethyl]-7,8-dimethylbenzo[g]pteridine-2,4-dione;2,2,2-trifluoroacetic acid (CID 89183560) is 10-[2-[2-(1,1-dihydroxy-3-oxo-1,2,5-thiadiazolidin-2-yl)ethylamino]ethyl]-7,8-dimethylbenzo[g]pteridine-2,4-dione;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 10-[2-[2-(1,1-dihydroxy-3-oxo-1,2,5-thiadiazolidin-2-yl)ethylamino]ethyl]-7,8-dimethylbenzo[g]pteridine-2,4-dione;2,2,2-trifluoroacetic acid?
The canonical SMILES for 10-[2-[2-(1,1-dihydroxy-3-oxo-1,2,5-thiadiazolidin-2-yl)ethylamino]ethyl]-7,8-dimethylbenzo[g]pteridine-2,4-dione;2,2,2-trifluoroacetic acid is Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(CCNCCN3C(=O)CNS3(O)O)c2cc1C.O=C(O)C(F)(F)F.
What is the InChIKey of 10-[2-[2-(1,1-dihydroxy-3-oxo-1,2,5-thiadiazolidin-2-yl)ethylamino]ethyl]-7,8-dimethylbenzo[g]pteridine-2,4-dione;2,2,2-trifluoroacetic acid?
The InChIKey is GNTQEQFEKIDARJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N7O5S.C2HF3O2/c1-10-7-12-13(8-11(10)2)24(16-15(21-12)17(27)23-18(28)22-16)5-3-19-4-6-25-14(26)9-20-31(25,29)30;3-2(4,5)1(6)7/h7-8,19-20,29-30H,3-6,9H2,1-2H3,(H,23,27,28);(H,6,7).
What are the key properties of 10-[2-[2-(1,1-dihydroxy-3-oxo-1,2,5-thiadiazolidin-2-yl)ethylamino]ethyl]-7,8-dimethylbenzo[g]pteridine-2,4-dione;2,2,2-trifluoroacetic acid?
10-[2-[2-(1,1-dihydroxy-3-oxo-1,2,5-thiadiazolidin-2-yl)ethylamino]ethyl]-7,8-dimethylbenzo[g]pteridine-2,4-dione;2,2,2-trifluoroacetic acid has a molecular weight of 563.52 g/mol, XLogP of 0.44, 6 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[2-[2-(1,1-dihydroxy-3-oxo-1,2,5-thiadiazolidin-2-yl)ethylamino]ethyl]-7,8-dimethylbenzo[g]pteridine-2,4-dione;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 89183560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).