[(2R,3R,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-prop-2-enoxyoxolan-2-yl]methyl dihydrogen phosphate

C13H19N2O8P — CID 122419534

IUPAC[(2R,3R,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-prop-2-enoxyoxolan-2-yl]methyl dihydrogen phosphate
SMILESC=CCO[C@@H]1C[C@H](n2cc(C)c(=O)[nH]c2=O)O[C@@H]1COP(=O)(O)O
InChIInChI=1S/C13H19N2O8P/c1-3-4-21-9-5-11(23-10(9)7-22-24(18,19)20)15-6-8(2)12(16)14-13(15)17/h3,6,9-11H,1,4-5,7H2,2H3,(H,14,16,17)(H2,18,19,20)/t9-,10-,11-/m1/s1
InChIKeyBQFGGKPEQBXDQD-GMTAPVOTSA-N
MW362.28 g/mol
LogP-0.19
Rot. Bonds7

About [(2R,3R,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-prop-2-enoxyoxolan-2-yl]methyl dihydrogen phosphate

[(2R,3R,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-prop-2-enoxyoxolan-2-yl]methyl dihydrogen phosphate (PubChem CID 122419534) has the molecular formula C13H19N2O8P and a molecular weight of 362.28 g/mol. Its IUPAC name is [(2R,3R,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-prop-2-enoxyoxolan-2-yl]methyl dihydrogen phosphate.

Molecular Properties

Compound Name[(2R,3R,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-prop-2-enoxyoxolan-2-yl]methyl dihydrogen phosphate
PubChem CID122419534
Molecular FormulaC13H19N2O8P
Molecular Weight362.28 g/mol
Exact Mass362.09
IUPAC Name[(2R,3R,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-prop-2-enoxyoxolan-2-yl]methyl dihydrogen phosphate
SMILESC=CCO[C@@H]1C[C@H](n2cc(C)c(=O)[nH]c2=O)O[C@@H]1COP(=O)(O)O
InChIInChI=1S/C13H19N2O8P/c1-3-4-21-9-5-11(23-10(9)7-22-24(18,19)20)15-6-8(2)12(16)14-13(15)17/h3,6,9-11H,1,4-5,7H2,2H3,(H,14,16,17)(H2,18,19,20)/t9-,10-,11-/m1/s1
InChIKeyBQFGGKPEQBXDQD-GMTAPVOTSA-N
XLogP-0.19
TPSA140.08 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.28
LogP ≤ 5-0.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[(2R,5R)-5-(hydroxymethyl)-4-prop-2-enoxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 58059985
[(2R,3R,5R)-3-hydroxy-5-(5-(113C)methyl-2,4-dioxo(2,4,5,6-13C4)pyrimidin-1-yl)(2,3,4,5-13C4)oxolan-2-yl](113C)methyl dihydrogen phosphate
CID 169494068
[(2R,3R,5S)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate
CID 20711568
[(2S,5S)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate
CID 133126478
CID 18531019
CID 18531019
[hydroxy-[[(2R,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-prop-2-enylperoxyoxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate
CID 87682105
[(2R,5R)-3-fluoro-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate
CID 57496821
[(2R,3R,5R)-3-amino-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate
CID 46936617
2,2-dimethylpropane-1,3-diol;[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate
CID 67605340
bis[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl] hydrogen phosphate
CID 3035025
[(3R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-(prop-2-enoxymethoxy)oxolan-2-yl]methyl dihydrogen phosphite
CID 154975553
azane;[2-[[hydroxy-[2-[[hydroxy-[2-[[hydroxy-[5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl]oxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate
CID 54606811

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-prop-2-enoxyoxolan-2-yl]methyl dihydrogen phosphate?
The IUPAC name of [(2R,3R,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-prop-2-enoxyoxolan-2-yl]methyl dihydrogen phosphate (CID 122419534) is [(2R,3R,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-prop-2-enoxyoxolan-2-yl]methyl dihydrogen phosphate.
What is the SMILES notation for [(2R,3R,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-prop-2-enoxyoxolan-2-yl]methyl dihydrogen phosphate?
The canonical SMILES for [(2R,3R,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-prop-2-enoxyoxolan-2-yl]methyl dihydrogen phosphate is C=CCO[C@@H]1C[C@H](n2cc(C)c(=O)[nH]c2=O)O[C@@H]1COP(=O)(O)O.
What is the InChIKey of [(2R,3R,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-prop-2-enoxyoxolan-2-yl]methyl dihydrogen phosphate?
The InChIKey is BQFGGKPEQBXDQD-GMTAPVOTSA-N. The full InChI is InChI=1S/C13H19N2O8P/c1-3-4-21-9-5-11(23-10(9)7-22-24(18,19)20)15-6-8(2)12(16)14-13(15)17/h3,6,9-11H,1,4-5,7H2,2H3,(H,14,16,17)(H2,18,19,20)/t9-,10-,11-/m1/s1.
What are the key properties of [(2R,3R,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-prop-2-enoxyoxolan-2-yl]methyl dihydrogen phosphate?
[(2R,3R,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-prop-2-enoxyoxolan-2-yl]methyl dihydrogen phosphate has a molecular weight of 362.28 g/mol, XLogP of -0.19, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-prop-2-enoxyoxolan-2-yl]methyl dihydrogen phosphate is sourced from PubChem (CID 122419534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).