dimethyl 4-[1-[(2R,5R)-4-acetyloxy-5-(acetyloxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]pyridazine-3,6-dicarboxylate

C21H22N4O11 — CID 59207901

IUPACdimethyl 4-[1-[(2R,5R)-4-acetyloxy-5-(acetyloxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]pyridazine-3,6-dicarboxylate
SMILESCOC(=O)c1cc(-c2cn([C@H]3CC(OC(C)=O)[C@@H](COC(C)=O)O3)c(=O)[nH]c2=O)c(C(=O)OC)nn1
InChIInChI=1S/C21H22N4O11/c1-9(26)34-8-15-14(35-10(2)27)6-16(36-15)25-7-12(18(28)22-21(25)31)11-5-13(19(29)32-3)23-24-17(11)20(30)33-4/h5,7,14-16H,6,8H2,1-4H3,(H,22,28,31)/t14?,15-,16-/m1/s1
InChIKeyRQMGXUKZRMROBT-ANGDWKNPSA-N
MW506.42 g/mol
LogP-0.65
Rot. Bonds7

About dimethyl 4-[1-[(2R,5R)-4-acetyloxy-5-(acetyloxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]pyridazine-3,6-dicarboxylate

dimethyl 4-[1-[(2R,5R)-4-acetyloxy-5-(acetyloxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]pyridazine-3,6-dicarboxylate (PubChem CID 59207901) has the molecular formula C21H22N4O11 and a molecular weight of 506.42 g/mol. Its IUPAC name is dimethyl 4-[1-[(2R,5R)-4-acetyloxy-5-(acetyloxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]pyridazine-3,6-dicarboxylate.

Molecular Properties

Compound Namedimethyl 4-[1-[(2R,5R)-4-acetyloxy-5-(acetyloxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]pyridazine-3,6-dicarboxylate
PubChem CID59207901
Molecular FormulaC21H22N4O11
Molecular Weight506.42 g/mol
Exact Mass506.13
IUPAC Namedimethyl 4-[1-[(2R,5R)-4-acetyloxy-5-(acetyloxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]pyridazine-3,6-dicarboxylate
SMILESCOC(=O)c1cc(-c2cn([C@H]3CC(OC(C)=O)[C@@H](COC(C)=O)O3)c(=O)[nH]c2=O)c(C(=O)OC)nn1
InChIInChI=1S/C21H22N4O11/c1-9(26)34-8-15-14(35-10(2)27)6-16(36-15)25-7-12(18(28)22-21(25)31)11-5-13(19(29)32-3)23-24-17(11)20(30)33-4/h5,7,14-16H,6,8H2,1-4H3,(H,22,28,31)/t14?,15-,16-/m1/s1
InChIKeyRQMGXUKZRMROBT-ANGDWKNPSA-N
XLogP-0.65
TPSA195.07 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.42
LogP ≤ 5-0.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Related Compounds

[(3S)-3-acetyloxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 70812678
[(2R,3S,5R)-5-(5-acetamido-2-oxo-1H-imidazol-3-yl)-3-acetyloxyoxolan-2-yl]methyl acetate
CID 100932102
[3-acetyloxy-5-(5-chloro-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 14680144
[3-acetyloxy-5-[2,4-dioxo-5-(3-oxoprop-1-ynyl)pyrimidin-1-yl]oxolan-2-yl]methyl acetate
CID 154722100
[(2R,3S,5R)-3-acetyloxy-5-[5-(2,2-dibromoethenyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl acetate
CID 72714244
[(2R,3S,5R)-3-acetyloxy-5-[5-[3-(4-tert-butylphenyl)-1,2-oxazol-5-yl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl acetate
CID 44591414
[(2R,3S,5R)-3-acetyloxy-5-[5-(2-bromoethynyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl acetate
CID 68942558
[(2R,3S,5R)-3-acetyloxy-5-[5-(2-bromo-1-fluoroethyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl acetate
CID 6482247
[(2R,3S,5R)-3-acetyloxy-5-[2,4-dioxo-5-[3-(4-phenoxyphenyl)triazol-4-yl]pyrimidin-1-yl]oxolan-2-yl]methyl acetate
CID 51041267
[(2R,3S,5R)-3-acetyloxy-5-[5-(butyliminomethyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl acetate
CID 102155594
[(2R,3S,5S)-3-acetyloxy-5-(5-methyl-4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 22792084
[(2R,3S,5R)-3-acetyloxy-5-(5-methyl-4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 139882678

Frequently Asked Questions

What is the IUPAC name of dimethyl 4-[1-[(2R,5R)-4-acetyloxy-5-(acetyloxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]pyridazine-3,6-dicarboxylate?
The IUPAC name of dimethyl 4-[1-[(2R,5R)-4-acetyloxy-5-(acetyloxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]pyridazine-3,6-dicarboxylate (CID 59207901) is dimethyl 4-[1-[(2R,5R)-4-acetyloxy-5-(acetyloxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]pyridazine-3,6-dicarboxylate.
What is the SMILES notation for dimethyl 4-[1-[(2R,5R)-4-acetyloxy-5-(acetyloxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]pyridazine-3,6-dicarboxylate?
The canonical SMILES for dimethyl 4-[1-[(2R,5R)-4-acetyloxy-5-(acetyloxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]pyridazine-3,6-dicarboxylate is COC(=O)c1cc(-c2cn([C@H]3CC(OC(C)=O)[C@@H](COC(C)=O)O3)c(=O)[nH]c2=O)c(C(=O)OC)nn1.
What is the InChIKey of dimethyl 4-[1-[(2R,5R)-4-acetyloxy-5-(acetyloxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]pyridazine-3,6-dicarboxylate?
The InChIKey is RQMGXUKZRMROBT-ANGDWKNPSA-N. The full InChI is InChI=1S/C21H22N4O11/c1-9(26)34-8-15-14(35-10(2)27)6-16(36-15)25-7-12(18(28)22-21(25)31)11-5-13(19(29)32-3)23-24-17(11)20(30)33-4/h5,7,14-16H,6,8H2,1-4H3,(H,22,28,31)/t14?,15-,16-/m1/s1.
What are the key properties of dimethyl 4-[1-[(2R,5R)-4-acetyloxy-5-(acetyloxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]pyridazine-3,6-dicarboxylate?
dimethyl 4-[1-[(2R,5R)-4-acetyloxy-5-(acetyloxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]pyridazine-3,6-dicarboxylate has a molecular weight of 506.42 g/mol, XLogP of -0.65, 7 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 4-[1-[(2R,5R)-4-acetyloxy-5-(acetyloxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]pyridazine-3,6-dicarboxylate is sourced from PubChem (CID 59207901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).