[5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-[2-[(3-fluoro-4-methoxyphenyl)methoxy]-3-methoxypropoxy]-dihydroxyphosphanium

C21H29FN2O10P+ — CID 171528651

IUPAC[5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-[2-[(3-fluoro-4-methoxyphenyl)methoxy]-3-methoxypropoxy]-dihydroxyphosphanium
SMILESCOCC(CO[P+](O)(O)OCC1CCC(n2ccc(=O)[nH]c2=O)O1)OCc1ccc(OC)c(F)c1
InChIInChI=1S/C21H28FN2O10P/c1-29-11-16(31-10-14-3-5-18(30-2)17(22)9-14)13-33-35(27,28)32-12-15-4-6-20(34-15)24-8-7-19(25)23-21(24)26/h3,5,7-9,15-16,20,27-28H,4,6,10-13H2,1-2H3/p+1
InChIKeyVFXLHDAAXXQUBO-UHFFFAOYSA-O
MW519.44 g/mol
LogP1.29
Rot. Bonds13

About [5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-[2-[(3-fluoro-4-methoxyphenyl)methoxy]-3-methoxypropoxy]-dihydroxyphosphanium

[5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-[2-[(3-fluoro-4-methoxyphenyl)methoxy]-3-methoxypropoxy]-dihydroxyphosphanium (PubChem CID 171528651) has the molecular formula C21H29FN2O10P+ and a molecular weight of 519.44 g/mol. Its IUPAC name is [5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-[2-[(3-fluoro-4-methoxyphenyl)methoxy]-3-methoxypropoxy]-dihydroxyphosphanium.

Molecular Properties

Compound Name[5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-[2-[(3-fluoro-4-methoxyphenyl)methoxy]-3-methoxypropoxy]-dihydroxyphosphanium
PubChem CID171528651
Molecular FormulaC21H29FN2O10P+
Molecular Weight519.44 g/mol
Exact Mass519.15
IUPAC Name[5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-[2-[(3-fluoro-4-methoxyphenyl)methoxy]-3-methoxypropoxy]-dihydroxyphosphanium
SMILESCOCC(CO[P+](O)(O)OCC1CCC(n2ccc(=O)[nH]c2=O)O1)OCc1ccc(OC)c(F)c1
InChIInChI=1S/C21H28FN2O10P/c1-29-11-16(31-10-14-3-5-18(30-2)17(22)9-14)13-33-35(27,28)32-12-15-4-6-20(34-15)24-8-7-19(25)23-21(24)26/h3,5,7-9,15-16,20,27-28H,4,6,10-13H2,1-2H3/p+1
InChIKeyVFXLHDAAXXQUBO-UHFFFAOYSA-O
XLogP1.29
TPSA150.70 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.44
LogP ≤ 51.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

methanol;1-[(2R,5S)-5-(methoxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 145071309
[5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-diethoxy-hydroxyphosphanium
CID 172580649
1-[5-(2-hydroxyethyl)oxolan-2-yl]pyrimidine-2,4-dione;methanol
CID 178082493
1-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;5-methyl-1-[(2R,5R)-5-methyloxolan-2-yl]pyrimidine-2,4-dione
CID 70261386
1-[5-[(6,7,8-trimethyl-4H-1,3,2-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione
CID 172580678
(2R)-2-[(3-fluoro-4-methoxyphenyl)methoxymethyl]oxirane
CID 97180114
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(1-hydroxy-2-methoxyethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 150413934
(2S)-2-[(3-fluoro-4-methoxyphenyl)methoxy]-3-octadecoxypropan-1-ol
CID 162685942
1-[5-[(6-chloro-4H-1,3,2-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione
CID 153342374
5-(2,4-dioxopyrimidin-1-yl)oxolane-2-carbaldehyde;ethane;2-methoxy-2-methylpropane;propane-2,2-diol
CID 156804182
1-[(2R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-2-yl]pyrimidine-2,4-dione;[di(propan-2-yl)amino]phosphonous acid;(4S)-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]dithiane
CID 144640880
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 [5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-[2-[(3-fluoro-4-methoxyphenyl)methoxy]-3-methoxypropoxy]-dihydroxyphosphanium?
The IUPAC name of [5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-[2-[(3-fluoro-4-methoxyphenyl)methoxy]-3-methoxypropoxy]-dihydroxyphosphanium (CID 171528651) is [5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-[2-[(3-fluoro-4-methoxyphenyl)methoxy]-3-methoxypropoxy]-dihydroxyphosphanium.
What is the SMILES notation for [5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-[2-[(3-fluoro-4-methoxyphenyl)methoxy]-3-methoxypropoxy]-dihydroxyphosphanium?
The canonical SMILES for [5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-[2-[(3-fluoro-4-methoxyphenyl)methoxy]-3-methoxypropoxy]-dihydroxyphosphanium is COCC(CO[P+](O)(O)OCC1CCC(n2ccc(=O)[nH]c2=O)O1)OCc1ccc(OC)c(F)c1.
What is the InChIKey of [5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-[2-[(3-fluoro-4-methoxyphenyl)methoxy]-3-methoxypropoxy]-dihydroxyphosphanium?
The InChIKey is VFXLHDAAXXQUBO-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H28FN2O10P/c1-29-11-16(31-10-14-3-5-18(30-2)17(22)9-14)13-33-35(27,28)32-12-15-4-6-20(34-15)24-8-7-19(25)23-21(24)26/h3,5,7-9,15-16,20,27-28H,4,6,10-13H2,1-2H3/p+1.
What are the key properties of [5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-[2-[(3-fluoro-4-methoxyphenyl)methoxy]-3-methoxypropoxy]-dihydroxyphosphanium?
[5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-[2-[(3-fluoro-4-methoxyphenyl)methoxy]-3-methoxypropoxy]-dihydroxyphosphanium has a molecular weight of 519.44 g/mol, XLogP of 1.29, 13 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-[2-[(3-fluoro-4-methoxyphenyl)methoxy]-3-methoxypropoxy]-dihydroxyphosphanium is sourced from PubChem (CID 171528651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).