[(2S,3R,4R)-2,3,4-triacetyloxy-5-[3-[2-(2-aminoethoxy)ethyl]-7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl]pentyl] acetate;2,2,2-trifluoroacetic acid

C31H38F3N5O13 — CID 163320742

IUPAC[(2S,3R,4R)-2,3,4-triacetyloxy-5-[3-[2-(2-aminoethoxy)ethyl]-7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl]pentyl] acetate;2,2,2-trifluoroacetic acid
SMILESCC(=O)OC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](Cn1c2nc(=O)n(CCOCCN)c(=O)c-2nc2cc(C)c(C)cc21)OC(C)=O.O=C(O)C(F)(F)F
InChIInChI=1S/C29H37N5O11.C2HF3O2/c1-15-11-21-22(12-16(15)2)34(27-25(31-21)28(39)33(29(40)32-27)8-10-41-9-7-30)13-23(43-18(4)36)26(45-20(6)38)24(44-19(5)37)14-42-17(3)35;3-2(4,5)1(6)7/h11-12,23-24,26H,7-10,13-14,30H2,1-6H3;(H,6,7)/t23-,24+,26-;/m1./s1
InChIKeyZJHJXXNRXBRPTJ-MFEYWNJFSA-N
MW745.66 g/mol
LogP0.64
Rot. Bonds14

About [(2S,3R,4R)-2,3,4-triacetyloxy-5-[3-[2-(2-aminoethoxy)ethyl]-7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl]pentyl] acetate;2,2,2-trifluoroacetic acid

[(2S,3R,4R)-2,3,4-triacetyloxy-5-[3-[2-(2-aminoethoxy)ethyl]-7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl]pentyl] acetate;2,2,2-trifluoroacetic acid (PubChem CID 163320742) has the molecular formula C31H38F3N5O13 and a molecular weight of 745.66 g/mol. Its IUPAC name is [(2S,3R,4R)-2,3,4-triacetyloxy-5-[3-[2-(2-aminoethoxy)ethyl]-7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl]pentyl] acetate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[(2S,3R,4R)-2,3,4-triacetyloxy-5-[3-[2-(2-aminoethoxy)ethyl]-7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl]pentyl] acetate;2,2,2-trifluoroacetic acid
PubChem CID163320742
Molecular FormulaC31H38F3N5O13
Molecular Weight745.66 g/mol
Exact Mass745.24
IUPAC Name[(2S,3R,4R)-2,3,4-triacetyloxy-5-[3-[2-(2-aminoethoxy)ethyl]-7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl]pentyl] acetate;2,2,2-trifluoroacetic acid
SMILESCC(=O)OC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](Cn1c2nc(=O)n(CCOCCN)c(=O)c-2nc2cc(C)c(C)cc21)OC(C)=O.O=C(O)C(F)(F)F
InChIInChI=1S/C29H37N5O11.C2HF3O2/c1-15-11-21-22(12-16(15)2)34(27-25(31-21)28(39)33(29(40)32-27)8-10-41-9-7-30)13-23(43-18(4)36)26(45-20(6)38)24(44-19(5)37)14-42-17(3)35;3-2(4,5)1(6)7/h11-12,23-24,26H,7-10,13-14,30H2,1-6H3;(H,6,7)/t23-,24+,26-;/m1./s1
InChIKeyZJHJXXNRXBRPTJ-MFEYWNJFSA-N
XLogP0.64
TPSA247.53 Ų
H-Bond Donors2
H-Bond Acceptors17
Rotatable Bonds14
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500745.66
LogP ≤ 50.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze [(2S,3R,4R)-2,3,4-triacetyloxy-5-[3-[2-(2-aminoethoxy)ethyl]-7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl]pentyl] acetate;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

[2,3,4-triacetyloxy-5-[7,8-dimethyl-3-[3-[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]propyl]-2,4-dioxobenzo[g]pteridin-10-yl]pentyl] acetate diiodide
CID 71714610
2-[5-[6,7-dimethyl-3-oxo-4-[(2S,3S,4R)-2,3,4,5-tetraacetyloxypentyl]quinoxalin-2-yl]tetrazol-1-yl]acetic acid
CID 146659050
ethyl 3-[5-[6,7-dimethyl-3-oxo-4-[(2S,3S,4R)-2,3,4,5-tetraacetyloxypentyl]quinoxalin-2-yl]tetrazol-1-yl]propanoate
CID 162770880
10-(2-aminoethyl)-7,8-dimethyl-3-propylbenzo[g]pteridine-2,4-dione
CID 90306732
[(2S,3S,4R)-3,4-diacetyloxy-1-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)-5-(3-triethoxysilylpropylcarbamoyloxy)pentan-2-yl] acetate
CID 139248210
[(2R,3S,4S)-2,3,4-triacetyloxy-5-(7,8-dimethyl-2,4-dioxopyrimido[4,5-b]quinolin-10-yl)pentyl] acetate
CID 11249741
[(2S,3R,4R)-2,3,4-tris(2,2-dimethylbutanoyloxy)-5-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)pentyl] 2,2-dimethylbutanoate
CID 154720356
3-(2-aminoethyl)-7,8-dimethyl-10-[2-(3-methyloxiran-2-yl)ethyl]benzo[g]pteridine-2,4-dione
CID 145375712
2-(3-ethyl-7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)ethyl 2-[(1R,2R,7R,8R)-12-[2-[2-(3-ethyl-7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)ethoxy]-2-oxoethyl]-4,6,9,11-tetraoxo-3,5,10,12-tetrazatricyclo[6.4.0.02,7]dodecan-3-yl]acetate
CID 10677291
[(2S,3S,4S)-3,4-dibenzoyloxy-1-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)-5-hydroxypentan-2-yl] benzoate
CID 124917504
7,8-dimethyl-10-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]-3-undec-10-enylbenzo[g]pteridine-2,4-dione
CID 139248212
[4-butanoyloxy-1-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)-3,5-bis[[2-(methylamino)acetyl]oxy]pentan-2-yl] butanoate
CID 149016523

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4R)-2,3,4-triacetyloxy-5-[3-[2-(2-aminoethoxy)ethyl]-7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl]pentyl] acetate;2,2,2-trifluoroacetic acid?
The IUPAC name of [(2S,3R,4R)-2,3,4-triacetyloxy-5-[3-[2-(2-aminoethoxy)ethyl]-7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl]pentyl] acetate;2,2,2-trifluoroacetic acid (CID 163320742) is [(2S,3R,4R)-2,3,4-triacetyloxy-5-[3-[2-(2-aminoethoxy)ethyl]-7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl]pentyl] acetate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [(2S,3R,4R)-2,3,4-triacetyloxy-5-[3-[2-(2-aminoethoxy)ethyl]-7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl]pentyl] acetate;2,2,2-trifluoroacetic acid?
The canonical SMILES for [(2S,3R,4R)-2,3,4-triacetyloxy-5-[3-[2-(2-aminoethoxy)ethyl]-7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl]pentyl] acetate;2,2,2-trifluoroacetic acid is CC(=O)OC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](Cn1c2nc(=O)n(CCOCCN)c(=O)c-2nc2cc(C)c(C)cc21)OC(C)=O.O=C(O)C(F)(F)F.
What is the InChIKey of [(2S,3R,4R)-2,3,4-triacetyloxy-5-[3-[2-(2-aminoethoxy)ethyl]-7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl]pentyl] acetate;2,2,2-trifluoroacetic acid?
The InChIKey is ZJHJXXNRXBRPTJ-MFEYWNJFSA-N. The full InChI is InChI=1S/C29H37N5O11.C2HF3O2/c1-15-11-21-22(12-16(15)2)34(27-25(31-21)28(39)33(29(40)32-27)8-10-41-9-7-30)13-23(43-18(4)36)26(45-20(6)38)24(44-19(5)37)14-42-17(3)35;3-2(4,5)1(6)7/h11-12,23-24,26H,7-10,13-14,30H2,1-6H3;(H,6,7)/t23-,24+,26-;/m1./s1.
What are the key properties of [(2S,3R,4R)-2,3,4-triacetyloxy-5-[3-[2-(2-aminoethoxy)ethyl]-7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl]pentyl] acetate;2,2,2-trifluoroacetic acid?
[(2S,3R,4R)-2,3,4-triacetyloxy-5-[3-[2-(2-aminoethoxy)ethyl]-7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl]pentyl] acetate;2,2,2-trifluoroacetic acid has a molecular weight of 745.66 g/mol, XLogP of 0.64, 14 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4R)-2,3,4-triacetyloxy-5-[3-[2-(2-aminoethoxy)ethyl]-7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl]pentyl] acetate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 163320742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).