dimethyl 2-[(2S,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)-2,5-dihydrofuran-3-yl]-2-methylpropanedioate

C15H18N2O8 — CID 15060386

IUPACdimethyl 2-[(2S,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)-2,5-dihydrofuran-3-yl]-2-methylpropanedioate
SMILESCOC(=O)C(C)(C(=O)OC)C1=C[C@H](n2ccc(=O)[nH]c2=O)O[C@@H]1CO
InChIInChI=1S/C15H18N2O8/c1-15(12(20)23-2,13(21)24-3)8-6-11(25-9(8)7-18)17-5-4-10(19)16-14(17)22/h4-6,9,11,18H,7H2,1-3H3,(H,16,19,22)/t9-,11-/m1/s1
InChIKeyWJFRHKMMVPSCGW-MWLCHTKSSA-N
MW354.32 g/mol
LogP-1.29
Rot. Bonds5

About dimethyl 2-[(2S,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)-2,5-dihydrofuran-3-yl]-2-methylpropanedioate

dimethyl 2-[(2S,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)-2,5-dihydrofuran-3-yl]-2-methylpropanedioate (PubChem CID 15060386) has the molecular formula C15H18N2O8 and a molecular weight of 354.32 g/mol. Its IUPAC name is dimethyl 2-[(2S,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)-2,5-dihydrofuran-3-yl]-2-methylpropanedioate.

Molecular Properties

Compound Namedimethyl 2-[(2S,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)-2,5-dihydrofuran-3-yl]-2-methylpropanedioate
PubChem CID15060386
Molecular FormulaC15H18N2O8
Molecular Weight354.32 g/mol
Exact Mass354.11
IUPAC Namedimethyl 2-[(2S,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)-2,5-dihydrofuran-3-yl]-2-methylpropanedioate
SMILESCOC(=O)C(C)(C(=O)OC)C1=C[C@H](n2ccc(=O)[nH]c2=O)O[C@@H]1CO
InChIInChI=1S/C15H18N2O8/c1-15(12(20)23-2,13(21)24-3)8-6-11(25-9(8)7-18)17-5-4-10(19)16-14(17)22/h4-6,9,11,18H,7H2,1-3H3,(H,16,19,22)/t9-,11-/m1/s1
InChIKeyWJFRHKMMVPSCGW-MWLCHTKSSA-N
XLogP-1.29
TPSA136.92 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.32
LogP ≤ 5-1.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-[(2R,5S)-5-(hydroxymethyl)-4-prop-2-enyl-2,5-dihydrofuran-2-yl]pyrimidine-2,4-dione
CID 16728565
1-[(2S,5S)-5-(hydroxymethyl)-2,5-dihydrofuran-2-yl]pyrimidine-2,4-dione
CID 727958
1-[(2R,3R,4Z,5S)-3-fluoro-5-(hydroxymethyl)-4-methoxyiminooxolan-2-yl]pyrimidine-2,4-dione
CID 102453062
1-[(2R,3R,4E,5S)-3-[tert-butyl(dimethyl)silyl]oxy-4-hydroxyimino-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 10571270
1-[(2R,3R,4R,5R)-3-hydroxy-5-(hydroxymethyl)-4-methoxyoxolan-2-yl]pyrimidine-2,4-dione
CID 15333745
[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 2,2-dimethylpropanoate
CID 677806
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
1-[(2R,3R,4R,5S)-4,5-bis(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidine-2,4-dione
CID 126578655
1-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione
CID 162263889
ethane;1-[(5S)-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;propane-2,2-diol
CID 163227427
1-[4-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione
CID 123536148

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(2S,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)-2,5-dihydrofuran-3-yl]-2-methylpropanedioate?
The IUPAC name of dimethyl 2-[(2S,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)-2,5-dihydrofuran-3-yl]-2-methylpropanedioate (CID 15060386) is dimethyl 2-[(2S,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)-2,5-dihydrofuran-3-yl]-2-methylpropanedioate.
What is the SMILES notation for dimethyl 2-[(2S,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)-2,5-dihydrofuran-3-yl]-2-methylpropanedioate?
The canonical SMILES for dimethyl 2-[(2S,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)-2,5-dihydrofuran-3-yl]-2-methylpropanedioate is COC(=O)C(C)(C(=O)OC)C1=C[C@H](n2ccc(=O)[nH]c2=O)O[C@@H]1CO.
What is the InChIKey of dimethyl 2-[(2S,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)-2,5-dihydrofuran-3-yl]-2-methylpropanedioate?
The InChIKey is WJFRHKMMVPSCGW-MWLCHTKSSA-N. The full InChI is InChI=1S/C15H18N2O8/c1-15(12(20)23-2,13(21)24-3)8-6-11(25-9(8)7-18)17-5-4-10(19)16-14(17)22/h4-6,9,11,18H,7H2,1-3H3,(H,16,19,22)/t9-,11-/m1/s1.
What are the key properties of dimethyl 2-[(2S,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)-2,5-dihydrofuran-3-yl]-2-methylpropanedioate?
dimethyl 2-[(2S,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)-2,5-dihydrofuran-3-yl]-2-methylpropanedioate has a molecular weight of 354.32 g/mol, XLogP of -1.29, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(2S,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)-2,5-dihydrofuran-3-yl]-2-methylpropanedioate is sourced from PubChem (CID 15060386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).