[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 2-methylpropanoate;1H-pyrimidine-2,4-dione;[(2R,3S,4R)-3,4,5-trihydroxyoxolan-2-yl]methyl 2-methylpropanoate

C26H38N4O15 — CID 164984871

IUPAC[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 2-methylpropanoate;1H-pyrimidine-2,4-dione;[(2R,3S,4R)-3,4,5-trihydroxyoxolan-2-yl]methyl 2-methylpropanoate
SMILESCC(C)C(=O)OC[C@H]1OC(O)[C@H](O)[C@@H]1O.CC(C)C(=O)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O.O=c1cc[nH]c(=O)[nH]1
InChIInChI=1S/C13H18N2O7.C9H16O6.C4H4N2O2/c1-6(2)12(19)21-5-7-9(17)10(18)11(22-7)15-4-3-8(16)14-13(15)20;1-4(2)8(12)14-3-5-6(10)7(11)9(13)15-5;7-3-1-2-5-4(8)6-3/h3-4,6-7,9-11,17-18H,5H2,1-2H3,(H,14,16,20);4-7,9-11,13H,3H2,1-2H3;1-2H,(H2,5,6,7,8)/t7-,9-,10-,11-;5-,6-,7-,9?;/m11./s1
InChIKeyFZZADEREOQPIEB-BHJNWUODSA-N
MW646.60 g/mol
LogP-3.96
Rot. Bonds7

About [(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 2-methylpropanoate;1H-pyrimidine-2,4-dione;[(2R,3S,4R)-3,4,5-trihydroxyoxolan-2-yl]methyl 2-methylpropanoate

[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 2-methylpropanoate;1H-pyrimidine-2,4-dione;[(2R,3S,4R)-3,4,5-trihydroxyoxolan-2-yl]methyl 2-methylpropanoate (PubChem CID 164984871) has the molecular formula C26H38N4O15 and a molecular weight of 646.60 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 2-methylpropanoate;1H-pyrimidine-2,4-dione;[(2R,3S,4R)-3,4,5-trihydroxyoxolan-2-yl]methyl 2-methylpropanoate.

Molecular Properties

Compound Name[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 2-methylpropanoate;1H-pyrimidine-2,4-dione;[(2R,3S,4R)-3,4,5-trihydroxyoxolan-2-yl]methyl 2-methylpropanoate
PubChem CID164984871
Molecular FormulaC26H38N4O15
Molecular Weight646.60 g/mol
Exact Mass646.23
IUPAC Name[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 2-methylpropanoate;1H-pyrimidine-2,4-dione;[(2R,3S,4R)-3,4,5-trihydroxyoxolan-2-yl]methyl 2-methylpropanoate
SMILESCC(C)C(=O)OC[C@H]1OC(O)[C@H](O)[C@@H]1O.CC(C)C(=O)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O.O=c1cc[nH]c(=O)[nH]1
InChIInChI=1S/C13H18N2O7.C9H16O6.C4H4N2O2/c1-6(2)12(19)21-5-7-9(17)10(18)11(22-7)15-4-3-8(16)14-13(15)20;1-4(2)8(12)14-3-5-6(10)7(11)9(13)15-5;7-3-1-2-5-4(8)6-3/h3-4,6-7,9-11,17-18H,5H2,1-2H3,(H,14,16,20);4-7,9-11,13H,3H2,1-2H3;1-2H,(H2,5,6,7,8)/t7-,9-,10-,11-;5-,6-,7-,9?;/m11./s1
InChIKeyFZZADEREOQPIEB-BHJNWUODSA-N
XLogP-3.96
TPSA292.79 Ų
H-Bond Donors8
H-Bond Acceptors16
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500646.60
LogP ≤ 5-3.96
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1016

Analyze [(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 2-methylpropanoate;1H-pyrimidine-2,4-dione;[(2R,3S,4R)-3,4,5-trihydroxyoxolan-2-yl]methyl 2-methylpropanoate with MolForge

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Related Compounds

[(2S,3R,4R,5S)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl carbamate
CID 124680568
[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 2-bromoacetate
CID 3082267
[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 2,2-dimethylpropanoate
CID 677806
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-sulfanylidenepyrimidin-2-one;1H-pyrimidine-2,4-dione
CID 172841071
[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 2-methylprop-2-enoate
CID 101006549
1-[(2S,5S)-3,4-dihydroxy-5-(methoxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 57303965
1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(methoxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 68666642
[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hexadecanoate
CID 11179160
[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dodecanoate
CID 25171496
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolan-2-yl]pyrimidine-2,4-dione
CID 76973315
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 6029
1-[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 638039

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 2-methylpropanoate;1H-pyrimidine-2,4-dione;[(2R,3S,4R)-3,4,5-trihydroxyoxolan-2-yl]methyl 2-methylpropanoate?
The IUPAC name of [(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 2-methylpropanoate;1H-pyrimidine-2,4-dione;[(2R,3S,4R)-3,4,5-trihydroxyoxolan-2-yl]methyl 2-methylpropanoate (CID 164984871) is [(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 2-methylpropanoate;1H-pyrimidine-2,4-dione;[(2R,3S,4R)-3,4,5-trihydroxyoxolan-2-yl]methyl 2-methylpropanoate.
What is the SMILES notation for [(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 2-methylpropanoate;1H-pyrimidine-2,4-dione;[(2R,3S,4R)-3,4,5-trihydroxyoxolan-2-yl]methyl 2-methylpropanoate?
The canonical SMILES for [(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 2-methylpropanoate;1H-pyrimidine-2,4-dione;[(2R,3S,4R)-3,4,5-trihydroxyoxolan-2-yl]methyl 2-methylpropanoate is CC(C)C(=O)OC[C@H]1OC(O)[C@H](O)[C@@H]1O.CC(C)C(=O)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O.O=c1cc[nH]c(=O)[nH]1.
What is the InChIKey of [(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 2-methylpropanoate;1H-pyrimidine-2,4-dione;[(2R,3S,4R)-3,4,5-trihydroxyoxolan-2-yl]methyl 2-methylpropanoate?
The InChIKey is FZZADEREOQPIEB-BHJNWUODSA-N. The full InChI is InChI=1S/C13H18N2O7.C9H16O6.C4H4N2O2/c1-6(2)12(19)21-5-7-9(17)10(18)11(22-7)15-4-3-8(16)14-13(15)20;1-4(2)8(12)14-3-5-6(10)7(11)9(13)15-5;7-3-1-2-5-4(8)6-3/h3-4,6-7,9-11,17-18H,5H2,1-2H3,(H,14,16,20);4-7,9-11,13H,3H2,1-2H3;1-2H,(H2,5,6,7,8)/t7-,9-,10-,11-;5-,6-,7-,9?;/m11./s1.
What are the key properties of [(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 2-methylpropanoate;1H-pyrimidine-2,4-dione;[(2R,3S,4R)-3,4,5-trihydroxyoxolan-2-yl]methyl 2-methylpropanoate?
[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 2-methylpropanoate;1H-pyrimidine-2,4-dione;[(2R,3S,4R)-3,4,5-trihydroxyoxolan-2-yl]methyl 2-methylpropanoate has a molecular weight of 646.60 g/mol, XLogP of -3.96, 7 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 2-methylpropanoate;1H-pyrimidine-2,4-dione;[(2R,3S,4R)-3,4,5-trihydroxyoxolan-2-yl]methyl 2-methylpropanoate is sourced from PubChem (CID 164984871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).