1-[5-[(4-diethoxyphosphorylpyrazol-1-yl)methyl]-4-hydroxy-3-methoxyoxolan-2-yl]-4-methylidenepyrimidin-2-one

C18H27N4O7P — CID 177194932

IUPAC1-[5-[(4-diethoxyphosphorylpyrazol-1-yl)methyl]-4-hydroxy-3-methoxyoxolan-2-yl]-4-methylidenepyrimidin-2-one
SMILESC=C1C=CN(C2OC(Cn3cc(P(=O)(OCC)OCC)cn3)C(O)C2OC)C(=O)N1
InChIInChI=1S/C18H27N4O7P/c1-5-27-30(25,28-6-2)13-9-19-21(10-13)11-14-15(23)16(26-4)17(29-14)22-8-7-12(3)20-18(22)24/h7-10,14-17,23H,3,5-6,11H2,1-2,4H3,(H,20,24)
InChIKeyBPWCLTOTCJOLHH-UHFFFAOYSA-N
MW442.41 g/mol
LogP0.93
Rot. Bonds9

About 1-[5-[(4-diethoxyphosphorylpyrazol-1-yl)methyl]-4-hydroxy-3-methoxyoxolan-2-yl]-4-methylidenepyrimidin-2-one

1-[5-[(4-diethoxyphosphorylpyrazol-1-yl)methyl]-4-hydroxy-3-methoxyoxolan-2-yl]-4-methylidenepyrimidin-2-one (PubChem CID 177194932) has the molecular formula C18H27N4O7P and a molecular weight of 442.41 g/mol. Its IUPAC name is 1-[5-[(4-diethoxyphosphorylpyrazol-1-yl)methyl]-4-hydroxy-3-methoxyoxolan-2-yl]-4-methylidenepyrimidin-2-one.

Molecular Properties

Compound Name1-[5-[(4-diethoxyphosphorylpyrazol-1-yl)methyl]-4-hydroxy-3-methoxyoxolan-2-yl]-4-methylidenepyrimidin-2-one
PubChem CID177194932
Molecular FormulaC18H27N4O7P
Molecular Weight442.41 g/mol
Exact Mass442.16
IUPAC Name1-[5-[(4-diethoxyphosphorylpyrazol-1-yl)methyl]-4-hydroxy-3-methoxyoxolan-2-yl]-4-methylidenepyrimidin-2-one
SMILESC=C1C=CN(C2OC(Cn3cc(P(=O)(OCC)OCC)cn3)C(O)C2OC)C(=O)N1
InChIInChI=1S/C18H27N4O7P/c1-5-27-30(25,28-6-2)13-9-19-21(10-13)11-14-15(23)16(26-4)17(29-14)22-8-7-12(3)20-18(22)24/h7-10,14-17,23H,3,5-6,11H2,1-2,4H3,(H,20,24)
InChIKeyBPWCLTOTCJOLHH-UHFFFAOYSA-N
XLogP0.93
TPSA124.38 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.41
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[[(2S,3R,5R)-5-(2,4-dimethylidenepyrimidin-1-yl)-4-hydroxy-3-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 165157476
3-[2-cyanoethoxy-[1-[[5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methyl]triazol-4-yl]phosphoryl]oxypropanenitrile
CID 177194994
1-[(2R,5R)-5-[(2-diethoxyphosphorylpyrrolidin-1-yl)methyl]-4-hydroxy-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione
CID 177194930
1-[5-(hydroxymethyl)-4-methoxy-3-methyloxolan-2-yl]-2-methylidenepyrimidin-4-one
CID 123814286
3-[4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-1,2-dihydropyrimidin-6-one
CID 123889381
[(2R,3S,4R)-3,4-dihydroxy-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate
CID 90224439
2-(2-hydroxyethyldisulfanyl)ethyl [(2S,5R)-5-(4-methylidene-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate
CID 163553310
[[(2S,3S,5R)-4-ethynyl-4-hydroxy-3-methyl-5-(4-methylidene-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 165157383
[hydroxy-[[(2R,3R,4R,5R)-3-hydroxy-4-methoxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]methylphosphonic acid
CID 155537750
2-ethoxy-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]pyrimidin-4-one
CID 118149133
2-ethoxy-1-[4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]pyrimidin-4-one
CID 123221779
1-[5-(aminomethyl)-4-hydroxy-3-methoxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 155887099

Frequently Asked Questions

What is the IUPAC name of 1-[5-[(4-diethoxyphosphorylpyrazol-1-yl)methyl]-4-hydroxy-3-methoxyoxolan-2-yl]-4-methylidenepyrimidin-2-one?
The IUPAC name of 1-[5-[(4-diethoxyphosphorylpyrazol-1-yl)methyl]-4-hydroxy-3-methoxyoxolan-2-yl]-4-methylidenepyrimidin-2-one (CID 177194932) is 1-[5-[(4-diethoxyphosphorylpyrazol-1-yl)methyl]-4-hydroxy-3-methoxyoxolan-2-yl]-4-methylidenepyrimidin-2-one.
What is the SMILES notation for 1-[5-[(4-diethoxyphosphorylpyrazol-1-yl)methyl]-4-hydroxy-3-methoxyoxolan-2-yl]-4-methylidenepyrimidin-2-one?
The canonical SMILES for 1-[5-[(4-diethoxyphosphorylpyrazol-1-yl)methyl]-4-hydroxy-3-methoxyoxolan-2-yl]-4-methylidenepyrimidin-2-one is C=C1C=CN(C2OC(Cn3cc(P(=O)(OCC)OCC)cn3)C(O)C2OC)C(=O)N1.
What is the InChIKey of 1-[5-[(4-diethoxyphosphorylpyrazol-1-yl)methyl]-4-hydroxy-3-methoxyoxolan-2-yl]-4-methylidenepyrimidin-2-one?
The InChIKey is BPWCLTOTCJOLHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N4O7P/c1-5-27-30(25,28-6-2)13-9-19-21(10-13)11-14-15(23)16(26-4)17(29-14)22-8-7-12(3)20-18(22)24/h7-10,14-17,23H,3,5-6,11H2,1-2,4H3,(H,20,24).
What are the key properties of 1-[5-[(4-diethoxyphosphorylpyrazol-1-yl)methyl]-4-hydroxy-3-methoxyoxolan-2-yl]-4-methylidenepyrimidin-2-one?
1-[5-[(4-diethoxyphosphorylpyrazol-1-yl)methyl]-4-hydroxy-3-methoxyoxolan-2-yl]-4-methylidenepyrimidin-2-one has a molecular weight of 442.41 g/mol, XLogP of 0.93, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(4-diethoxyphosphorylpyrazol-1-yl)methyl]-4-hydroxy-3-methoxyoxolan-2-yl]-4-methylidenepyrimidin-2-one is sourced from PubChem (CID 177194932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).