methyl (E)-3-[1-[(2R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enoate

C13H15FN2O7 — CID 68501040

IUPACmethyl (E)-3-[1-[(2R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enoate
SMILESCOC(=O)/C=C/c1cn([C@@H]2O[C@H](CO)[C@@H](O)C2F)c(=O)[nH]c1=O
InChIInChI=1S/C13H15FN2O7/c1-22-8(18)3-2-6-4-16(13(21)15-11(6)20)12-9(14)10(19)7(5-17)23-12/h2-4,7,9-10,12,17,19H,5H2,1H3,(H,15,20,21)/b3-2+/t7-,9?,10-,12-/m1/s1
InChIKeyDGTVPDRWCJYJTP-DXTXPFHKSA-N
MW330.27 g/mol
LogP-1.69
Rot. Bonds4

About methyl (E)-3-[1-[(2R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enoate

methyl (E)-3-[1-[(2R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enoate (PubChem CID 68501040) has the molecular formula C13H15FN2O7 and a molecular weight of 330.27 g/mol. Its IUPAC name is methyl (E)-3-[1-[(2R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[1-[(2R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enoate
PubChem CID68501040
Molecular FormulaC13H15FN2O7
Molecular Weight330.27 g/mol
Exact Mass330.09
IUPAC Namemethyl (E)-3-[1-[(2R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enoate
SMILESCOC(=O)/C=C/c1cn([C@@H]2O[C@H](CO)[C@@H](O)C2F)c(=O)[nH]c1=O
InChIInChI=1S/C13H15FN2O7/c1-22-8(18)3-2-6-4-16(13(21)15-11(6)20)12-9(14)10(19)7(5-17)23-12/h2-4,7,9-10,12,17,19H,5H2,1H3,(H,15,20,21)/b3-2+/t7-,9?,10-,12-/m1/s1
InChIKeyDGTVPDRWCJYJTP-DXTXPFHKSA-N
XLogP-1.69
TPSA130.85 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.27
LogP ≤ 5-1.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl 3-[1-[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enoate
CID 123526978
methyl 3-[1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enoate
CID 71438737
1-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[(E)-2-iodoethenyl]pyrimidine-2,4-dione
CID 6449933
5-(2-bromoethenyl)-1-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 500919
5-[(E)-2-bromoethenyl]-1-[3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 20842441
1-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[(E)-2-(125I)iodoethenyl]pyrimidine-2,4-dione
CID 5461897
ethyl (E)-3-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enoate
CID 13391740
3-[1-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enoic acid
CID 67460675
(E)-3-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enoic acid
CID 13205980
1-[(2R,3R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[(E)-prop-1-enyl]pyrimidine-2,4-dione
CID 70951619
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[(E)-prop-1-enyl]pyrimidine-2,4-dione
CID 102462626
1-[(2S,4R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 166157772

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[1-[(2R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[1-[(2R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enoate (CID 68501040) is methyl (E)-3-[1-[(2R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[1-[(2R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[1-[(2R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enoate is COC(=O)/C=C/c1cn([C@@H]2O[C@H](CO)[C@@H](O)C2F)c(=O)[nH]c1=O.
What is the InChIKey of methyl (E)-3-[1-[(2R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enoate?
The InChIKey is DGTVPDRWCJYJTP-DXTXPFHKSA-N. The full InChI is InChI=1S/C13H15FN2O7/c1-22-8(18)3-2-6-4-16(13(21)15-11(6)20)12-9(14)10(19)7(5-17)23-12/h2-4,7,9-10,12,17,19H,5H2,1H3,(H,15,20,21)/b3-2+/t7-,9?,10-,12-/m1/s1.
What are the key properties of methyl (E)-3-[1-[(2R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enoate?
methyl (E)-3-[1-[(2R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enoate has a molecular weight of 330.27 g/mol, XLogP of -1.69, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[1-[(2R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enoate is sourced from PubChem (CID 68501040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).