1-[5-(4H-1,3,2-benzodioxaphosphinin-2-yloxymethyl)oxolan-2-yl]-4-sulfanylidenepyrimidin-2-one;ethane;fluoromethane;methanol

C20H30FN2O6PS — CID 164881987

IUPAC1-[5-(4H-1,3,2-benzodioxaphosphinin-2-yloxymethyl)oxolan-2-yl]-4-sulfanylidenepyrimidin-2-one;ethane;fluoromethane;methanol
SMILESCC.CF.CO.O=c1[nH]c(=S)ccn1C1CCC(COP2OCc3ccccc3O2)O1
InChIInChI=1S/C16H17N2O5PS.C2H6.CH3F.CH4O/c19-16-17-14(25)7-8-18(16)15-6-5-12(22-15)10-21-24-20-9-11-3-1-2-4-13(11)23-24;3*1-2/h1-4,7-8,12,15H,5-6,9-10H2,(H,17,19,25);1-2H3;1H3;2H,1H3
InChIKeyZXRLCCMHHGVHPK-UHFFFAOYSA-N
MW476.51 g/mol
LogP4.66
Rot. Bonds4

About 1-[5-(4H-1,3,2-benzodioxaphosphinin-2-yloxymethyl)oxolan-2-yl]-4-sulfanylidenepyrimidin-2-one;ethane;fluoromethane;methanol

1-[5-(4H-1,3,2-benzodioxaphosphinin-2-yloxymethyl)oxolan-2-yl]-4-sulfanylidenepyrimidin-2-one;ethane;fluoromethane;methanol (PubChem CID 164881987) has the molecular formula C20H30FN2O6PS and a molecular weight of 476.51 g/mol. Its IUPAC name is 1-[5-(4H-1,3,2-benzodioxaphosphinin-2-yloxymethyl)oxolan-2-yl]-4-sulfanylidenepyrimidin-2-one;ethane;fluoromethane;methanol.

Molecular Properties

Compound Name1-[5-(4H-1,3,2-benzodioxaphosphinin-2-yloxymethyl)oxolan-2-yl]-4-sulfanylidenepyrimidin-2-one;ethane;fluoromethane;methanol
PubChem CID164881987
Molecular FormulaC20H30FN2O6PS
Molecular Weight476.51 g/mol
Exact Mass476.15
IUPAC Name1-[5-(4H-1,3,2-benzodioxaphosphinin-2-yloxymethyl)oxolan-2-yl]-4-sulfanylidenepyrimidin-2-one;ethane;fluoromethane;methanol
SMILESCC.CF.CO.O=c1[nH]c(=S)ccn1C1CCC(COP2OCc3ccccc3O2)O1
InChIInChI=1S/C16H17N2O5PS.C2H6.CH3F.CH4O/c19-16-17-14(25)7-8-18(16)15-6-5-12(22-15)10-21-24-20-9-11-3-1-2-4-13(11)23-24;3*1-2/h1-4,7-8,12,15H,5-6,9-10H2,(H,17,19,25);1-2H3;1H3;2H,1H3
InChIKeyZXRLCCMHHGVHPK-UHFFFAOYSA-N
XLogP4.66
TPSA94.94 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.51
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-[5-(4H-1,3,2-benzodioxaphosphinin-2-yloxymethyl)oxolan-2-yl]-4-sulfanylidenepyrimidin-2-one
CID 156804197
1-[5-(4H-1,3,2-benzodioxaphosphinin-2-yloxymethyl)oxolan-2-yl]-5-fluoropyrimidine-2,4-dione;fluoromethane
CID 164882016
1-[5-[(6-methyl-4H-1,3,2-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione
CID 156803937
1-[5-[(2-hydroxy-4H-1,3,2-benzodioxaphosphinin-2-ium-2-yl)oxymethyl]oxolan-2-yl]-4-sulfanylidenepyrimidin-2-one
CID 153342383
(8-methyl-4H-1,3,2-benzodioxaphosphinin-2-yl)oxymethanol;5-(2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolane-2-carbaldehyde
CID 156804266
1-[5-[(6-chloro-4H-1,3,2-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione
CID 153342374
1-[5-[(6,7,8-trimethyl-4H-1,3,2-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione
CID 172580678
5-methyl-1-[5-[(8-methyl-4H-1,3,2-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione
CID 153342290
1-[5-(4H-1,3,2-benzodioxaphosphinin-2-yloxymethyl)-4,4-difluorooxolan-2-yl]pyrimidine-2,4-dione;difluoromethane
CID 144900738
5-chloro-1-[5-[(8-methyl-4H-1,3,2-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione
CID 153342415
1-[5-[(6-chloro-4H-1,3,2-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-5-fluoropyrimidine-2,4-dione
CID 171529077
CID 171528812
CID 171528812

Frequently Asked Questions

What is the IUPAC name of 1-[5-(4H-1,3,2-benzodioxaphosphinin-2-yloxymethyl)oxolan-2-yl]-4-sulfanylidenepyrimidin-2-one;ethane;fluoromethane;methanol?
The IUPAC name of 1-[5-(4H-1,3,2-benzodioxaphosphinin-2-yloxymethyl)oxolan-2-yl]-4-sulfanylidenepyrimidin-2-one;ethane;fluoromethane;methanol (CID 164881987) is 1-[5-(4H-1,3,2-benzodioxaphosphinin-2-yloxymethyl)oxolan-2-yl]-4-sulfanylidenepyrimidin-2-one;ethane;fluoromethane;methanol.
What is the SMILES notation for 1-[5-(4H-1,3,2-benzodioxaphosphinin-2-yloxymethyl)oxolan-2-yl]-4-sulfanylidenepyrimidin-2-one;ethane;fluoromethane;methanol?
The canonical SMILES for 1-[5-(4H-1,3,2-benzodioxaphosphinin-2-yloxymethyl)oxolan-2-yl]-4-sulfanylidenepyrimidin-2-one;ethane;fluoromethane;methanol is CC.CF.CO.O=c1[nH]c(=S)ccn1C1CCC(COP2OCc3ccccc3O2)O1.
What is the InChIKey of 1-[5-(4H-1,3,2-benzodioxaphosphinin-2-yloxymethyl)oxolan-2-yl]-4-sulfanylidenepyrimidin-2-one;ethane;fluoromethane;methanol?
The InChIKey is ZXRLCCMHHGVHPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N2O5PS.C2H6.CH3F.CH4O/c19-16-17-14(25)7-8-18(16)15-6-5-12(22-15)10-21-24-20-9-11-3-1-2-4-13(11)23-24;3*1-2/h1-4,7-8,12,15H,5-6,9-10H2,(H,17,19,25);1-2H3;1H3;2H,1H3.
What are the key properties of 1-[5-(4H-1,3,2-benzodioxaphosphinin-2-yloxymethyl)oxolan-2-yl]-4-sulfanylidenepyrimidin-2-one;ethane;fluoromethane;methanol?
1-[5-(4H-1,3,2-benzodioxaphosphinin-2-yloxymethyl)oxolan-2-yl]-4-sulfanylidenepyrimidin-2-one;ethane;fluoromethane;methanol has a molecular weight of 476.51 g/mol, XLogP of 4.66, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(4H-1,3,2-benzodioxaphosphinin-2-yloxymethyl)oxolan-2-yl]-4-sulfanylidenepyrimidin-2-one;ethane;fluoromethane;methanol is sourced from PubChem (CID 164881987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).