[(E)-2-[3-[hydroxy(methyl)phosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]ethenyl]phosphonic acid;propane

C15H26N2O9P2 — CID 178169199

IUPAC[(E)-2-[3-[hydroxy(methyl)phosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]ethenyl]phosphonic acid;propane
SMILESCCC.Cc1cn(C2CC(OP(C)(=O)O)C(/C=C/P(=O)(O)O)O2)c(=O)[nH]c1=O
InChIInChI=1S/C12H18N2O9P2.C3H8/c1-7-6-14(12(16)13-11(7)15)10-5-9(23-24(2,17)18)8(22-10)3-4-25(19,20)21;1-3-2/h3-4,6,8-10H,5H2,1-2H3,(H,17,18)(H,13,15,16)(H2,19,20,21);3H2,1-2H3/b4-3+;
InChIKeyKGZBDCKPZDLABQ-BJILWQEISA-N
MW440.33 g/mol
LogP1.44
Rot. Bonds5

About [(E)-2-[3-[hydroxy(methyl)phosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]ethenyl]phosphonic acid;propane

[(E)-2-[3-[hydroxy(methyl)phosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]ethenyl]phosphonic acid;propane (PubChem CID 178169199) has the molecular formula C15H26N2O9P2 and a molecular weight of 440.33 g/mol. Its IUPAC name is [(E)-2-[3-[hydroxy(methyl)phosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]ethenyl]phosphonic acid;propane.

Molecular Properties

Compound Name[(E)-2-[3-[hydroxy(methyl)phosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]ethenyl]phosphonic acid;propane
PubChem CID178169199
Molecular FormulaC15H26N2O9P2
Molecular Weight440.33 g/mol
Exact Mass440.11
IUPAC Name[(E)-2-[3-[hydroxy(methyl)phosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]ethenyl]phosphonic acid;propane
SMILESCCC.Cc1cn(C2CC(OP(C)(=O)O)C(/C=C/P(=O)(O)O)O2)c(=O)[nH]c1=O
InChIInChI=1S/C12H18N2O9P2.C3H8/c1-7-6-14(12(16)13-11(7)15)10-5-9(23-24(2,17)18)8(22-10)3-4-25(19,20)21;1-3-2/h3-4,6,8-10H,5H2,1-2H3,(H,17,18)(H,13,15,16)(H2,19,20,21);3H2,1-2H3/b4-3+;
InChIKeyKGZBDCKPZDLABQ-BJILWQEISA-N
XLogP1.44
TPSA168.15 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.33
LogP ≤ 51.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[2-[(E)-2-[hydroxy(methoxy)phosphoryl]ethenyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-methylphosphinic acid;propane
CID 145351080
[2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] dihydrogen phosphate
CID 5463
[(2R,3R,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-prop-2-enoxyoxolan-2-yl]methyl dihydrogen phosphate
CID 122419534
13-[hydroxy-[(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphoryl]oxytridecyl [(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] hydrogen phosphate
CID 102303042
[(E)-2-[(2R,3R,4R,5R)-3-[ethyl(hydroxy)phosphoryl]oxy-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]ethenyl]phosphonic acid
CID 163981865
methyl-[[5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphinic acid
CID 53436996
[(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] octyl hydrogen phosphate
CID 102192256
1-[(2R,5R)-5-(hydroxymethyl)-4-prop-2-enoxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 58059985
1-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(Z)-pent-1-enyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 177407271
2-[3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]ethenyl-phenoxyphosphinic acid
CID 54357590
[(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
[(2S,5S)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate
CID 133126478

Frequently Asked Questions

What is the IUPAC name of [(E)-2-[3-[hydroxy(methyl)phosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]ethenyl]phosphonic acid;propane?
The IUPAC name of [(E)-2-[3-[hydroxy(methyl)phosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]ethenyl]phosphonic acid;propane (CID 178169199) is [(E)-2-[3-[hydroxy(methyl)phosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]ethenyl]phosphonic acid;propane.
What is the SMILES notation for [(E)-2-[3-[hydroxy(methyl)phosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]ethenyl]phosphonic acid;propane?
The canonical SMILES for [(E)-2-[3-[hydroxy(methyl)phosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]ethenyl]phosphonic acid;propane is CCC.Cc1cn(C2CC(OP(C)(=O)O)C(/C=C/P(=O)(O)O)O2)c(=O)[nH]c1=O.
What is the InChIKey of [(E)-2-[3-[hydroxy(methyl)phosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]ethenyl]phosphonic acid;propane?
The InChIKey is KGZBDCKPZDLABQ-BJILWQEISA-N. The full InChI is InChI=1S/C12H18N2O9P2.C3H8/c1-7-6-14(12(16)13-11(7)15)10-5-9(23-24(2,17)18)8(22-10)3-4-25(19,20)21;1-3-2/h3-4,6,8-10H,5H2,1-2H3,(H,17,18)(H,13,15,16)(H2,19,20,21);3H2,1-2H3/b4-3+;.
What are the key properties of [(E)-2-[3-[hydroxy(methyl)phosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]ethenyl]phosphonic acid;propane?
[(E)-2-[3-[hydroxy(methyl)phosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]ethenyl]phosphonic acid;propane has a molecular weight of 440.33 g/mol, XLogP of 1.44, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-2-[3-[hydroxy(methyl)phosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]ethenyl]phosphonic acid;propane is sourced from PubChem (CID 178169199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).