[(E)-2-[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-methoxy-3-propan-2-yloxyoxolan-2-yl]ethenyl]-methoxyphosphinic acid

C15H23N2O8P — CID 174010645

IUPAC[(E)-2-[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-methoxy-3-propan-2-yloxyoxolan-2-yl]ethenyl]-methoxyphosphinic acid
SMILESCO[C@@H]1[C@H](OC(C)C)[C@@H](/C=C/P(=O)(O)OC)O[C@H]1n1ccc(=O)[nH]c1=O
InChIInChI=1S/C15H23N2O8P/c1-9(2)24-12-10(6-8-26(20,21)23-4)25-14(13(12)22-3)17-7-5-11(18)16-15(17)19/h5-10,12-14H,1-4H3,(H,20,21)(H,16,18,19)/b8-6+/t10-,12-,13-,14-/m1/s1
InChIKeyOJBCTRURNFZTPJ-XHLFIRBLSA-N
MW390.33 g/mol
LogP0.59
Rot. Bonds7

About [(E)-2-[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-methoxy-3-propan-2-yloxyoxolan-2-yl]ethenyl]-methoxyphosphinic acid

[(E)-2-[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-methoxy-3-propan-2-yloxyoxolan-2-yl]ethenyl]-methoxyphosphinic acid (PubChem CID 174010645) has the molecular formula C15H23N2O8P and a molecular weight of 390.33 g/mol. Its IUPAC name is [(E)-2-[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-methoxy-3-propan-2-yloxyoxolan-2-yl]ethenyl]-methoxyphosphinic acid.

Molecular Properties

Compound Name[(E)-2-[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-methoxy-3-propan-2-yloxyoxolan-2-yl]ethenyl]-methoxyphosphinic acid
PubChem CID174010645
Molecular FormulaC15H23N2O8P
Molecular Weight390.33 g/mol
Exact Mass390.12
IUPAC Name[(E)-2-[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-methoxy-3-propan-2-yloxyoxolan-2-yl]ethenyl]-methoxyphosphinic acid
SMILESCO[C@@H]1[C@H](OC(C)C)[C@@H](/C=C/P(=O)(O)OC)O[C@H]1n1ccc(=O)[nH]c1=O
InChIInChI=1S/C15H23N2O8P/c1-9(2)24-12-10(6-8-26(20,21)23-4)25-14(13(12)22-3)17-7-5-11(18)16-15(17)19/h5-10,12-14H,1-4H3,(H,20,21)(H,16,18,19)/b8-6+/t10-,12-,13-,14-/m1/s1
InChIKeyOJBCTRURNFZTPJ-XHLFIRBLSA-N
XLogP0.59
TPSA129.08 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.33
LogP ≤ 50.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[(E)-2-[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-[hydroxy(propan-2-yl)phosphoryl]oxy-4-methoxyoxolan-2-yl]ethenyl]phosphonic acid
CID 118933232
1-[(2S,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-methoxy-3-propan-2-yloxyoxolan-2-yl]ethyl dihydrogen phosphate
CID 126576968
[(E)-[(2S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-[hydroxy(propan-2-yloxy)phosphoryl]oxy-4-methoxyoxolan-2-yl]iminomethyl]-methoxyphosphinic acid
CID 177266869
1-[(2R,5R)-5-ethyl-3-methoxy-4-propan-2-yloxyoxolan-2-yl]pyrimidine-2,4-dione
CID 174076442
[(1S)-1-[(2S,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dimethoxyoxolan-2-yl]ethyl] dihydrogen phosphate
CID 122600466
1-[5-(2,4-dioxopyrimidin-1-yl)-3,4-dimethoxyoxolan-2-yl]ethyl dihydrogen phosphate
CID 139337736
[(E)-2-[(1R,2R,3S)-4-(2,4-dioxopyrimidin-1-yl)-3-[hydroxy(propan-2-yloxy)phosphinothioyl]oxy-2-methoxycyclopentyl]ethenyl]-methoxyphosphinic acid
CID 170365057
1-[(2S,3S,4R)-5-(2,4-dioxopyrimidin-1-yl)-4-methoxy-3-propan-2-yloxyoxolan-2-yl]-N-methylmethanesulfonamide
CID 167095243
[2,2-dimethylpropanoyloxymethoxy-[(Z)-2-[(2R,3S,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methoxyoxolan-2-yl]ethenyl]phosphoryl]oxymethyl 2,2-dimethylpropanoate
CID 130469091
[2,2-dimethylpropanoyloxymethoxy-[(Z)-2-[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methoxyoxolan-2-yl]ethenyl]phosphoryl]oxymethyl 2,2-dimethylpropanoate
CID 118895416
[(2R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-ethyl-4-methoxyoxolan-3-yl] dihydrogen phosphate
CID 153213214
1-[(2R,3S,5S)-5-[(1S)-1-hydroxyethyl]-3-methoxy-4-methyloxolan-2-yl]pyrimidine-2,4-dione
CID 174080126

Frequently Asked Questions

What is the IUPAC name of [(E)-2-[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-methoxy-3-propan-2-yloxyoxolan-2-yl]ethenyl]-methoxyphosphinic acid?
The IUPAC name of [(E)-2-[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-methoxy-3-propan-2-yloxyoxolan-2-yl]ethenyl]-methoxyphosphinic acid (CID 174010645) is [(E)-2-[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-methoxy-3-propan-2-yloxyoxolan-2-yl]ethenyl]-methoxyphosphinic acid.
What is the SMILES notation for [(E)-2-[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-methoxy-3-propan-2-yloxyoxolan-2-yl]ethenyl]-methoxyphosphinic acid?
The canonical SMILES for [(E)-2-[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-methoxy-3-propan-2-yloxyoxolan-2-yl]ethenyl]-methoxyphosphinic acid is CO[C@@H]1[C@H](OC(C)C)[C@@H](/C=C/P(=O)(O)OC)O[C@H]1n1ccc(=O)[nH]c1=O.
What is the InChIKey of [(E)-2-[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-methoxy-3-propan-2-yloxyoxolan-2-yl]ethenyl]-methoxyphosphinic acid?
The InChIKey is OJBCTRURNFZTPJ-XHLFIRBLSA-N. The full InChI is InChI=1S/C15H23N2O8P/c1-9(2)24-12-10(6-8-26(20,21)23-4)25-14(13(12)22-3)17-7-5-11(18)16-15(17)19/h5-10,12-14H,1-4H3,(H,20,21)(H,16,18,19)/b8-6+/t10-,12-,13-,14-/m1/s1.
What are the key properties of [(E)-2-[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-methoxy-3-propan-2-yloxyoxolan-2-yl]ethenyl]-methoxyphosphinic acid?
[(E)-2-[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-methoxy-3-propan-2-yloxyoxolan-2-yl]ethenyl]-methoxyphosphinic acid has a molecular weight of 390.33 g/mol, XLogP of 0.59, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-2-[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-methoxy-3-propan-2-yloxyoxolan-2-yl]ethenyl]-methoxyphosphinic acid is sourced from PubChem (CID 174010645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).