[(2R,3R,4S,5S)-5-[3-acetyl-5-[(5-methyl-2,4-dioxopyrimidin-1-yl)methyl]-2H-1,3,4-oxadiazol-2-yl]-2,3,4,5-tetraacetyloxypentyl] acetate

C25H32N4O14 — CID 23634934

IUPAC[(2R,3R,4S,5S)-5-[3-acetyl-5-[(5-methyl-2,4-dioxopyrimidin-1-yl)methyl]-2H-1,3,4-oxadiazol-2-yl]-2,3,4,5-tetraacetyloxypentyl] acetate
SMILESCC(=O)OC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)C1OC(Cn2cc(C)c(=O)[nH]c2=O)=NN1C(C)=O
InChIInChI=1S/C25H32N4O14/c1-11-8-28(25(37)26-23(11)36)9-19-27-29(12(2)30)24(43-19)22(42-17(7)35)21(41-16(6)34)20(40-15(5)33)18(39-14(4)32)10-38-13(3)31/h8,18,20-22,24H,9-10H2,1-7H3,(H,26,36,37)/t18-,20-,21+,22+,24?/m1/s1
InChIKeyGZOXWSBPYJSKOS-NRZWNVTRSA-N
MW612.55 g/mol
LogP-1.35
Rot. Bonds12

About [(2R,3R,4S,5S)-5-[3-acetyl-5-[(5-methyl-2,4-dioxopyrimidin-1-yl)methyl]-2H-1,3,4-oxadiazol-2-yl]-2,3,4,5-tetraacetyloxypentyl] acetate

[(2R,3R,4S,5S)-5-[3-acetyl-5-[(5-methyl-2,4-dioxopyrimidin-1-yl)methyl]-2H-1,3,4-oxadiazol-2-yl]-2,3,4,5-tetraacetyloxypentyl] acetate (PubChem CID 23634934) has the molecular formula C25H32N4O14 and a molecular weight of 612.55 g/mol. Its IUPAC name is [(2R,3R,4S,5S)-5-[3-acetyl-5-[(5-methyl-2,4-dioxopyrimidin-1-yl)methyl]-2H-1,3,4-oxadiazol-2-yl]-2,3,4,5-tetraacetyloxypentyl] acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5S)-5-[3-acetyl-5-[(5-methyl-2,4-dioxopyrimidin-1-yl)methyl]-2H-1,3,4-oxadiazol-2-yl]-2,3,4,5-tetraacetyloxypentyl] acetate
PubChem CID23634934
Molecular FormulaC25H32N4O14
Molecular Weight612.55 g/mol
Exact Mass612.19
IUPAC Name[(2R,3R,4S,5S)-5-[3-acetyl-5-[(5-methyl-2,4-dioxopyrimidin-1-yl)methyl]-2H-1,3,4-oxadiazol-2-yl]-2,3,4,5-tetraacetyloxypentyl] acetate
SMILESCC(=O)OC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)C1OC(Cn2cc(C)c(=O)[nH]c2=O)=NN1C(C)=O
InChIInChI=1S/C25H32N4O14/c1-11-8-28(25(37)26-23(11)36)9-19-27-29(12(2)30)24(43-19)22(42-17(7)35)21(41-16(6)34)20(40-15(5)33)18(39-14(4)32)10-38-13(3)31/h8,18,20-22,24H,9-10H2,1-7H3,(H,26,36,37)/t18-,20-,21+,22+,24?/m1/s1
InChIKeyGZOXWSBPYJSKOS-NRZWNVTRSA-N
XLogP-1.35
TPSA228.26 Ų
H-Bond Donors1
H-Bond Acceptors16
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.55
LogP ≤ 5-1.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze [(2R,3R,4S,5S)-5-[3-acetyl-5-[(5-methyl-2,4-dioxopyrimidin-1-yl)methyl]-2H-1,3,4-oxadiazol-2-yl]-2,3,4,5-tetraacetyloxypentyl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2R,3S,4R)-4-[3-acetyl-5-[[5-[(1,3-dioxoisoindol-2-yl)methyl]tetrazol-2-yl]methyl]-2H-1,3,4-oxadiazol-2-yl]-2,3,4-triacetyloxybutyl] acetate
CID 71733404
[(2S,3S,4R,5S,6R,7S)-2,3,4,5,6,7,8-heptaacetyloxyoctyl] acetate
CID 10907981
2-(5-methyl-2,4-dioxopyrimidin-1-yl)ethylsulfanyl acetate
CID 151243454
[(2R,3S,4S)-2,3,4-triacetyloxy-5-(7,8-dimethyl-2,4-dioxopyrimido[4,5-b]quinolin-10-yl)pentyl] acetate
CID 11249741
[(2R,3R,4S,5R)-2,3,4,5-tetraacetyloxy-5-(1-ethyl-5-methyl-1,2,4-triazol-3-yl)pentyl] acetate
CID 16750841
[(2R,3S,4R,7R,8S,9R)-2,3,4,7,8,9,10-heptaacetyloxydecyl] acetate
CID 101457438
[(2S,3S,4S,5R)-2,3,4,5-tetraacetyloxy-5-[(2S)-3-acetyl-1,3-thiazolidin-2-yl]pentyl] acetate
CID 124798372
[(2S,3R,4R)-2,3,4-triacetyloxy-5-hydroxypentyl] acetate
CID 10990808
[(2R,3R,4R,5S)-2,3,4,5-tetraacetyloxy-6-methoxyhexyl] acetate
CID 91751656
[(2R,3R,4R,5S)-2,3,5,6-tetraacetyloxy-4-fluorohexyl] acetate
CID 22216924
5-methyl-1-(2-methylsulfanylethyl)pyrimidine-2,4-dione
CID 20727875
[(2R,3R,4S,5R)-2,3,4,5,6,6-hexaacetyloxyhexyl] acetate
CID 2728799

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5S)-5-[3-acetyl-5-[(5-methyl-2,4-dioxopyrimidin-1-yl)methyl]-2H-1,3,4-oxadiazol-2-yl]-2,3,4,5-tetraacetyloxypentyl] acetate?
The IUPAC name of [(2R,3R,4S,5S)-5-[3-acetyl-5-[(5-methyl-2,4-dioxopyrimidin-1-yl)methyl]-2H-1,3,4-oxadiazol-2-yl]-2,3,4,5-tetraacetyloxypentyl] acetate (CID 23634934) is [(2R,3R,4S,5S)-5-[3-acetyl-5-[(5-methyl-2,4-dioxopyrimidin-1-yl)methyl]-2H-1,3,4-oxadiazol-2-yl]-2,3,4,5-tetraacetyloxypentyl] acetate.
What is the SMILES notation for [(2R,3R,4S,5S)-5-[3-acetyl-5-[(5-methyl-2,4-dioxopyrimidin-1-yl)methyl]-2H-1,3,4-oxadiazol-2-yl]-2,3,4,5-tetraacetyloxypentyl] acetate?
The canonical SMILES for [(2R,3R,4S,5S)-5-[3-acetyl-5-[(5-methyl-2,4-dioxopyrimidin-1-yl)methyl]-2H-1,3,4-oxadiazol-2-yl]-2,3,4,5-tetraacetyloxypentyl] acetate is CC(=O)OC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)C1OC(Cn2cc(C)c(=O)[nH]c2=O)=NN1C(C)=O.
What is the InChIKey of [(2R,3R,4S,5S)-5-[3-acetyl-5-[(5-methyl-2,4-dioxopyrimidin-1-yl)methyl]-2H-1,3,4-oxadiazol-2-yl]-2,3,4,5-tetraacetyloxypentyl] acetate?
The InChIKey is GZOXWSBPYJSKOS-NRZWNVTRSA-N. The full InChI is InChI=1S/C25H32N4O14/c1-11-8-28(25(37)26-23(11)36)9-19-27-29(12(2)30)24(43-19)22(42-17(7)35)21(41-16(6)34)20(40-15(5)33)18(39-14(4)32)10-38-13(3)31/h8,18,20-22,24H,9-10H2,1-7H3,(H,26,36,37)/t18-,20-,21+,22+,24?/m1/s1.
What are the key properties of [(2R,3R,4S,5S)-5-[3-acetyl-5-[(5-methyl-2,4-dioxopyrimidin-1-yl)methyl]-2H-1,3,4-oxadiazol-2-yl]-2,3,4,5-tetraacetyloxypentyl] acetate?
[(2R,3R,4S,5S)-5-[3-acetyl-5-[(5-methyl-2,4-dioxopyrimidin-1-yl)methyl]-2H-1,3,4-oxadiazol-2-yl]-2,3,4,5-tetraacetyloxypentyl] acetate has a molecular weight of 612.55 g/mol, XLogP of -1.35, 12 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5S)-5-[3-acetyl-5-[(5-methyl-2,4-dioxopyrimidin-1-yl)methyl]-2H-1,3,4-oxadiazol-2-yl]-2,3,4,5-tetraacetyloxypentyl] acetate is sourced from PubChem (CID 23634934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).