[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)-4-(3-methoxypropanoyl)oxolan-3-yl] 3-methoxypropanoate

C17H24N2O10 — CID 142704639

IUPAC[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)-4-(3-methoxypropanoyl)oxolan-3-yl] 3-methoxypropanoate
SMILESCOCCC(=O)O[C@@H]1[C@@H](CO)O[C@@H](n2ccc(=O)[nH]c2=O)[C@@]1(O)C(=O)CCOC
InChIInChI=1S/C17H24N2O10/c1-26-7-4-11(21)17(25)14(29-13(23)5-8-27-2)10(9-20)28-15(17)19-6-3-12(22)18-16(19)24/h3,6,10,14-15,20,25H,4-5,7-9H2,1-2H3,(H,18,22,24)/t10-,14-,15-,17-/m1/s1
InChIKeySUGUNVJUIBPCRZ-GWBBYGMBSA-N
MW416.38 g/mol
LogP-2.29
Rot. Bonds10

About [(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)-4-(3-methoxypropanoyl)oxolan-3-yl] 3-methoxypropanoate

[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)-4-(3-methoxypropanoyl)oxolan-3-yl] 3-methoxypropanoate (PubChem CID 142704639) has the molecular formula C17H24N2O10 and a molecular weight of 416.38 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)-4-(3-methoxypropanoyl)oxolan-3-yl] 3-methoxypropanoate.

Molecular Properties

Compound Name[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)-4-(3-methoxypropanoyl)oxolan-3-yl] 3-methoxypropanoate
PubChem CID142704639
Molecular FormulaC17H24N2O10
Molecular Weight416.38 g/mol
Exact Mass416.14
IUPAC Name[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)-4-(3-methoxypropanoyl)oxolan-3-yl] 3-methoxypropanoate
SMILESCOCCC(=O)O[C@@H]1[C@@H](CO)O[C@@H](n2ccc(=O)[nH]c2=O)[C@@]1(O)C(=O)CCOC
InChIInChI=1S/C17H24N2O10/c1-26-7-4-11(21)17(25)14(29-13(23)5-8-27-2)10(9-20)28-15(17)19-6-3-12(22)18-16(19)24/h3,6,10,14-15,20,25H,4-5,7-9H2,1-2H3,(H,18,22,24)/t10-,14-,15-,17-/m1/s1
InChIKeySUGUNVJUIBPCRZ-GWBBYGMBSA-N
XLogP-2.29
TPSA166.38 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.38
LogP ≤ 5-2.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze [(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)-4-(3-methoxypropanoyl)oxolan-3-yl] 3-methoxypropanoate with MolForge

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Related Compounds

[5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-yl] 4-oxopentanoate
CID 90965753
[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)-4-methyloxolan-3-yl] dihydrogen phosphate
CID 14981854
1-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-(113C)methyloxolan-2-yl]pyrimidine-2,4-dione
CID 134258297
1-[(2R,4R,5R)-3,3-dibromo-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 126618154
[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-yl] 2-methylpropanoate
CID 172874314
1-[(2R,3R,4R,5R)-3-(ethoxymethyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 16757123
1-[(2R,4R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 129150342
1-[(4S,5R)-4-hydroxy-5-(hydroxymethyl)-3,3-dimethyloxolan-2-yl]pyrimidine-2,4-dione
CID 134454244
1-[(2R,4S)-5-(hydroxymethyl)-3,3,4-trimethyloxolan-2-yl]pyrimidine-2,4-dione
CID 154999119
1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;phosphoric acid
CID 146404049
1-[(2S,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-(2-methoxyethoxy)oxolan-2-yl]pyrimidine-2,4-dione
CID 100911070
1-[(2R,3S,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidine-2,4-dione
CID 58455422

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)-4-(3-methoxypropanoyl)oxolan-3-yl] 3-methoxypropanoate?
The IUPAC name of [(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)-4-(3-methoxypropanoyl)oxolan-3-yl] 3-methoxypropanoate (CID 142704639) is [(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)-4-(3-methoxypropanoyl)oxolan-3-yl] 3-methoxypropanoate.
What is the SMILES notation for [(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)-4-(3-methoxypropanoyl)oxolan-3-yl] 3-methoxypropanoate?
The canonical SMILES for [(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)-4-(3-methoxypropanoyl)oxolan-3-yl] 3-methoxypropanoate is COCCC(=O)O[C@@H]1[C@@H](CO)O[C@@H](n2ccc(=O)[nH]c2=O)[C@@]1(O)C(=O)CCOC.
What is the InChIKey of [(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)-4-(3-methoxypropanoyl)oxolan-3-yl] 3-methoxypropanoate?
The InChIKey is SUGUNVJUIBPCRZ-GWBBYGMBSA-N. The full InChI is InChI=1S/C17H24N2O10/c1-26-7-4-11(21)17(25)14(29-13(23)5-8-27-2)10(9-20)28-15(17)19-6-3-12(22)18-16(19)24/h3,6,10,14-15,20,25H,4-5,7-9H2,1-2H3,(H,18,22,24)/t10-,14-,15-,17-/m1/s1.
What are the key properties of [(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)-4-(3-methoxypropanoyl)oxolan-3-yl] 3-methoxypropanoate?
[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)-4-(3-methoxypropanoyl)oxolan-3-yl] 3-methoxypropanoate has a molecular weight of 416.38 g/mol, XLogP of -2.29, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)-4-(3-methoxypropanoyl)oxolan-3-yl] 3-methoxypropanoate is sourced from PubChem (CID 142704639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).