[(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

C16H26N2O11P2 — CID 163981865

IUPAC[(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
SMILESCCP(=O)(O)O[C@H]1[C@@H](OCCOC)[C@H](n2cc(C)c(=O)[nH]c2=O)O[C@@H]1/C=C/P(=O)(O)O
InChIInChI=1S/C16H26N2O11P2/c1-4-31(24,25)29-12-11(5-8-30(21,22)23)28-15(13(12)27-7-6-26-3)18-9-10(2)14(19)17-16(18)20/h5,8-9,11-13,15H,4,6-7H2,1-3H3,(H,24,25)(H,17,19,20)(H2,21,22,23)/b8-5+/t11-,12-,13-,15-/m1/s1
InChIKeySZCJOGXMVQCFRP-ZJGXCMELSA-N
MW484.34 g/mol
LogP0.06
Rot. Bonds10

About [(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

[(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 (PubChem CID 163981865) has the molecular formula C16H26N2O11P2 and a molecular weight of 484.34 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID163981865
Molecular FormulaC16H26N2O11P2
Molecular Weight484.34 g/mol
Exact Mass484.10
IUPAC Name[(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
SMILESCCP(=O)(O)O[C@H]1[C@@H](OCCOC)[C@H](n2cc(C)c(=O)[nH]c2=O)O[C@@H]1/C=C/P(=O)(O)O
InChIInChI=1S/C16H26N2O11P2/c1-4-31(24,25)29-12-11(5-8-30(21,22)23)28-15(13(12)27-7-6-26-3)18-9-10(2)14(19)17-16(18)20/h5,8-9,11-13,15H,4,6-7H2,1-3H3,(H,24,25)(H,17,19,20)(H2,21,22,23)/b8-5+/t11-,12-,13-,15-/m1/s1
InChIKeySZCJOGXMVQCFRP-ZJGXCMELSA-N
XLogP0.06
TPSA186.61 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.34
LogP ≤ 50.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[(E)-2-[(2R,3S,5R)-4-[2-(methylamino)-2-oxoethoxy]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-propan-2-yloxyoxolan-2-yl]ethenyl]phosphonic acid
CID 167351540
1-[(2R,5R)-5-ethyl-4-[hydroxy(methoxy)phosphinothioyl]oxy-3-(2-methoxyethoxy)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 88941491
(2S,3S,4R,5R)-4-(2-methoxyethoxy)-3-methyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolane-2-carbaldehyde
CID 89476276
(2R,3S,4S,5R)-3-iodo-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolane-2-carbaldehyde
CID 146651607
[(E)-2-[3-[hydroxy(methyl)phosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]ethenyl]phosphonic acid;propane
CID 178169199
2-[(2R,4R,5R)-3-[hydroxy(methyl)phosphoryl]oxy-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]propylphosphonic acid
CID 146384358
1-[(2R,3R,4R,5R)-5-[(1S)-1-deuterioethyl]-4-hydroxy-3-(2-methoxyethoxy)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 88880674
1-[(2R,3R,4R,5S)-4-hydroxy-5-(hydroxymethyl)-3-(2-methoxyethoxy)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 98008852
ethane;1-[5-(hydroxymethyl)-3-(2-methoxyethoxy)-4-methyloxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 170577941
3-[[(2R,3R,4R,5R)-2-[(Z)-2-diethoxyphosphorylethenyl]-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
CID 54596882
1-[(2R,4S,5S)-4-tert-butyl-5-(hydroxymethyl)-3-(2-methoxyethoxy)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 171403801
[(2S,4S,5R)-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate
CID 164835455

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CCP(=O)(O)O[C@H]1[C@@H](OCCOC)[C@H](n2cc(C)c(=O)[nH]c2=O)O[C@@H]1/C=C/P(=O)(O)O.
What is the InChIKey of [(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?
The InChIKey is SZCJOGXMVQCFRP-ZJGXCMELSA-N. The full InChI is InChI=1S/C16H26N2O11P2/c1-4-31(24,25)29-12-11(5-8-30(21,22)23)28-15(13(12)27-7-6-26-3)18-9-10(2)14(19)17-16(18)20/h5,8-9,11-13,15H,4,6-7H2,1-3H3,(H,24,25)(H,17,19,20)(H2,21,22,23)/b8-5+/t11-,12-,13-,15-/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 484.34 g/mol, XLogP of 0.06, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 163981865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).