[5-(5-chloro-2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methyl bis(4-methoxyphenyl) phosphite;difluoromethane

C24H26ClF2N2O9P — CID 144900568

IUPAC[5-(5-chloro-2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methyl bis(4-methoxyphenyl) phosphite;difluoromethane
SMILESCOc1ccc(OP(OCC2CC(O)C(n3cc(Cl)c(=O)[nH]c3=O)O2)Oc2ccc(OC)cc2)cc1.FCF
InChIInChI=1S/C23H24ClN2O9P.CH2F2/c1-30-14-3-7-16(8-4-14)34-36(35-17-9-5-15(31-2)6-10-17)32-13-18-11-20(27)22(33-18)26-12-19(24)21(28)25-23(26)29;2-1-3/h3-10,12,18,20,22,27H,11,13H2,1-2H3,(H,25,28,29);1H2
InChIKeyNPQOBOOCZBZPII-UHFFFAOYSA-N
MW590.90 g/mol
LogP4.14
Rot. Bonds10

About [5-(5-chloro-2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methyl bis(4-methoxyphenyl) phosphite;difluoromethane

[5-(5-chloro-2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methyl bis(4-methoxyphenyl) phosphite;difluoromethane (PubChem CID 144900568) has the molecular formula C24H26ClF2N2O9P and a molecular weight of 590.90 g/mol. Its IUPAC name is [5-(5-chloro-2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methyl bis(4-methoxyphenyl) phosphite;difluoromethane.

Molecular Properties

Compound Name[5-(5-chloro-2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methyl bis(4-methoxyphenyl) phosphite;difluoromethane
PubChem CID144900568
Molecular FormulaC24H26ClF2N2O9P
Molecular Weight590.90 g/mol
Exact Mass590.10
IUPAC Name[5-(5-chloro-2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methyl bis(4-methoxyphenyl) phosphite;difluoromethane
SMILESCOc1ccc(OP(OCC2CC(O)C(n3cc(Cl)c(=O)[nH]c3=O)O2)Oc2ccc(OC)cc2)cc1.FCF
InChIInChI=1S/C23H24ClN2O9P.CH2F2/c1-30-14-3-7-16(8-4-14)34-36(35-17-9-5-15(31-2)6-10-17)32-13-18-11-20(27)22(33-18)26-12-19(24)21(28)25-23(26)29;2-1-3/h3-10,12,18,20,22,27H,11,13H2,1-2H3,(H,25,28,29);1H2
InChIKeyNPQOBOOCZBZPII-UHFFFAOYSA-N
XLogP4.14
TPSA130.47 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500590.90
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-1-[(2R,3S,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 14885922
difluoromethane;[3-fluoro-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl bis(4-methoxyphenyl) phosphite
CID 144900153
propan-2-yl 2-[[[5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methoxy-naphthalen-2-yloxyphosphanyl]amino]acetate
CID 171568455
1-[(2R,3R,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 22853714
[(2R,3S,4S,5R)-5-(5-chloro-2,4-dioxopyrimidin-1-yl)-2-(difluoromethyl)-3,4-dihydroxyoxolan-2-yl]methyl bis(4-methoxyphenyl) phosphate
CID 118302239
1-[(2R,3S,4S,5R)-5-[bis(4-methoxyphenoxy)phosphinothioyloxymethyl]-5-(difluoromethyl)-3,4-dihydroxyoxolan-2-yl]-5-chloropyrimidine-2,4-dione
CID 118302318
[(2R,3R,4R,5R)-5-(5-chloro-2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] methanesulfonate
CID 87409732
5-chloro-1-[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 14308790
2-[[[5-(4-amino-5-chloro-2-oxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphanyl]amino]acetaldehyde;difluoromethane;2-methoxypropane
CID 144900318
lithium [(2S,4R,5R)-5-(5-ethynyl-2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methyl hydrogen phosphate
CID 23695968
1-[(2R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-isocyanopyrimidine-2,4-dione
CID 58492856
actinium;1-[(2R,5R)-5-ethyl-3-hydroxyoxolan-2-yl]-5-fluoro-4-sulfanylidenepyrimidin-2-one
CID 59896367

Frequently Asked Questions

What is the IUPAC name of [5-(5-chloro-2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methyl bis(4-methoxyphenyl) phosphite;difluoromethane?
The IUPAC name of [5-(5-chloro-2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methyl bis(4-methoxyphenyl) phosphite;difluoromethane (CID 144900568) is [5-(5-chloro-2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methyl bis(4-methoxyphenyl) phosphite;difluoromethane.
What is the SMILES notation for [5-(5-chloro-2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methyl bis(4-methoxyphenyl) phosphite;difluoromethane?
The canonical SMILES for [5-(5-chloro-2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methyl bis(4-methoxyphenyl) phosphite;difluoromethane is COc1ccc(OP(OCC2CC(O)C(n3cc(Cl)c(=O)[nH]c3=O)O2)Oc2ccc(OC)cc2)cc1.FCF.
What is the InChIKey of [5-(5-chloro-2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methyl bis(4-methoxyphenyl) phosphite;difluoromethane?
The InChIKey is NPQOBOOCZBZPII-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClN2O9P.CH2F2/c1-30-14-3-7-16(8-4-14)34-36(35-17-9-5-15(31-2)6-10-17)32-13-18-11-20(27)22(33-18)26-12-19(24)21(28)25-23(26)29;2-1-3/h3-10,12,18,20,22,27H,11,13H2,1-2H3,(H,25,28,29);1H2.
What are the key properties of [5-(5-chloro-2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methyl bis(4-methoxyphenyl) phosphite;difluoromethane?
[5-(5-chloro-2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methyl bis(4-methoxyphenyl) phosphite;difluoromethane has a molecular weight of 590.90 g/mol, XLogP of 4.14, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(5-chloro-2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methyl bis(4-methoxyphenyl) phosphite;difluoromethane is sourced from PubChem (CID 144900568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).