methyl 2-[5-[(2S,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-1-yl]-2-hydroxyacetate

C18H22N2O12 — CID 174112538

IUPACmethyl 2-[5-[(2S,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-1-yl]-2-hydroxyacetate
SMILESCOC(=O)C(O)n1cc([C@@H]2O[C@H](COC(C)=O)C(OC(C)=O)C2OC(C)=O)c(=O)[nH]c1=O
InChIInChI=1S/C18H22N2O12/c1-7(21)29-6-11-13(30-8(2)22)14(31-9(3)23)12(32-11)10-5-20(16(25)17(26)28-4)18(27)19-15(10)24/h5,11-14,16,25H,6H2,1-4H3,(H,19,24,27)/t11-,12+,13?,14?,16?/m1/s1
InChIKeySDKVWDPCZGONOO-WOANRRIASA-N
MW458.38 g/mol
LogP-1.93
Rot. Bonds7

About methyl 2-[5-[(2S,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-1-yl]-2-hydroxyacetate

methyl 2-[5-[(2S,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-1-yl]-2-hydroxyacetate (PubChem CID 174112538) has the molecular formula C18H22N2O12 and a molecular weight of 458.38 g/mol. Its IUPAC name is methyl 2-[5-[(2S,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-1-yl]-2-hydroxyacetate.

Molecular Properties

Compound Namemethyl 2-[5-[(2S,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-1-yl]-2-hydroxyacetate
PubChem CID174112538
Molecular FormulaC18H22N2O12
Molecular Weight458.38 g/mol
Exact Mass458.12
IUPAC Namemethyl 2-[5-[(2S,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-1-yl]-2-hydroxyacetate
SMILESCOC(=O)C(O)n1cc([C@@H]2O[C@H](COC(C)=O)C(OC(C)=O)C2OC(C)=O)c(=O)[nH]c1=O
InChIInChI=1S/C18H22N2O12/c1-7(21)29-6-11-13(30-8(2)22)14(31-9(3)23)12(32-11)10-5-20(16(25)17(26)28-4)18(27)19-15(10)24/h5,11-14,16,25H,6H2,1-4H3,(H,19,24,27)/t11-,12+,13?,14?,16?/m1/s1
InChIKeySDKVWDPCZGONOO-WOANRRIASA-N
XLogP-1.93
TPSA189.52 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.38
LogP ≤ 5-1.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Related Compounds

[(2R,5S)-3,4-diacetyloxy-5-[1-[2-(dimethylamino)ethyl]-2,4-dioxopyrimidin-5-yl]oxolan-2-yl]methyl acetate
CID 174112503
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(5-methoxy-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 177270387
[(2R,3S,4S,5S)-3,4-diacetyloxy-5-(5-bromo-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 135391183
[(2R,5R)-3,4-diacetyloxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 70861016
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(5-dimethoxyphosphoryl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 102441747
[(3S,5S,6R)-3,4,5-triacetyloxy-6-(5-methyl-2,4-dioxopyrimidin-1-yl)oxan-2-yl]methyl acetate
CID 122597251
[(2R,3S,4R,5S)-3,4-diacetyloxy-5-(7-oxo-2,6-dihydropyrazolo[4,3-d]pyrimidin-3-yl)oxolan-2-yl]methyl acetate
CID 136795125
[(2R,3S,4R,5R)-3,4-diacetyloxy-5-(5-ethenyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 67460990
[(2R,3R,4R,5R)-3-acetyloxy-5-[2,4-dioxo-5-(2-phenylethynyl)pyrimidin-1-yl]-4-methoxyoxolan-2-yl]methyl acetate
CID 10173616
methyl 5-[3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]-2-methyl-1H-pyrrole-3-carboxylate
CID 540545
[(2R,3S,4R,5R)-3,4-diacetyloxy-5-(2,4-dioxo-5-phenylpyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 67462746
[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-(4-cycloprop-2-en-1-yl-2-methoxyphenyl)oxan-2-yl]methyl acetate
CID 118312027

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-[(2S,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-1-yl]-2-hydroxyacetate?
The IUPAC name of methyl 2-[5-[(2S,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-1-yl]-2-hydroxyacetate (CID 174112538) is methyl 2-[5-[(2S,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-1-yl]-2-hydroxyacetate.
What is the SMILES notation for methyl 2-[5-[(2S,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-1-yl]-2-hydroxyacetate?
The canonical SMILES for methyl 2-[5-[(2S,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-1-yl]-2-hydroxyacetate is COC(=O)C(O)n1cc([C@@H]2O[C@H](COC(C)=O)C(OC(C)=O)C2OC(C)=O)c(=O)[nH]c1=O.
What is the InChIKey of methyl 2-[5-[(2S,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-1-yl]-2-hydroxyacetate?
The InChIKey is SDKVWDPCZGONOO-WOANRRIASA-N. The full InChI is InChI=1S/C18H22N2O12/c1-7(21)29-6-11-13(30-8(2)22)14(31-9(3)23)12(32-11)10-5-20(16(25)17(26)28-4)18(27)19-15(10)24/h5,11-14,16,25H,6H2,1-4H3,(H,19,24,27)/t11-,12+,13?,14?,16?/m1/s1.
What are the key properties of methyl 2-[5-[(2S,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-1-yl]-2-hydroxyacetate?
methyl 2-[5-[(2S,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-1-yl]-2-hydroxyacetate has a molecular weight of 458.38 g/mol, XLogP of -1.93, 7 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-[(2S,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-1-yl]-2-hydroxyacetate is sourced from PubChem (CID 174112538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).