CID 156803900

C19H25BFN2O7P — CID 156803900

IUPAC—
SMILESCNC(=O)/C(C)=C\N(C=O)C1CCC(COP2(=O)OCc3cc(F)ccc3O2)O1.[B]C
InChIInChI=1S/C18H22FN2O7P.CH3B/c1-12(18(23)20-2)8-21(11-22)17-6-4-15(27-17)10-26-29(24)25-9-13-7-14(19)3-5-16(13)28-29;1-2/h3,5,7-8,11,15,17H,4,6,9-10H2,1-2H3,(H,20,23);1H3/b12-8-;
InChIKeyZOOFVJTWIJVIIW-JCTPKUEWSA-N
MW454.20 g/mol
LogP2.68
Rot. Bonds7

About CID 156803900

CID 156803900 (PubChem CID 156803900) has the molecular formula C19H25BFN2O7P and a molecular weight of 454.20 g/mol.

Molecular Properties

Compound NameCID 156803900
PubChem CID156803900
Molecular FormulaC19H25BFN2O7P
Molecular Weight454.20 g/mol
Exact Mass454.15
IUPAC Name—
SMILESCNC(=O)/C(C)=C\N(C=O)C1CCC(COP2(=O)OCc3cc(F)ccc3O2)O1.[B]C
InChIInChI=1S/C18H22FN2O7P.CH3B/c1-12(18(23)20-2)8-21(11-22)17-6-4-15(27-17)10-26-29(24)25-9-13-7-14(19)3-5-16(13)28-29;1-2/h3,5,7-8,11,15,17H,4,6,9-10H2,1-2H3,(H,20,23);1H3/b12-8-;
InChIKeyZOOFVJTWIJVIIW-JCTPKUEWSA-N
XLogP2.68
TPSA103.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.20
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

5-methyl-1-[5-[(8-methyl-2-oxo-4H-1,3,2lambda5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione
CID 44328671
[(2R,3S,5R)-5-[5-[(E)-2-bromovinyl]-2,4-dioxo-pyrimidin-1-yl]-2-[(2-oxo-4H-1,3,2$l^{5}-benzodioxaphosphinin-2-yl)oxymethyl]tetrahydrofuran-3-yl] acetate
CID 15953912
1-[(2R,4S,5S)-4-azido-5-[(2-oxo-4H-1,3,2$l^{5}-benzodioxaphosphinin-2-yl)oxymethyl]tetrahydrofuran-2-yl]-5-methyl-pyrimidine-2,4-dione
CID 480125
5-methyl-1-[(2R,5S)-5-[(8-methyl-2-oxo-4H-1,3,2$l^{5}-benzodioxaphosphinin-2-yl)oxymethyl]tetrahydrofuran-2-yl]pyrimidine-2,4-dione
CID 513222
(E)-3-[[2-[2-(diethoxymethyl)phenoxy]-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-methylamino]-2-fluoro-N-formylprop-2-enamide
CID 139341146
1-[5-(4H-1,3,2-benzodioxaphosphinin-2-yloxymethyl)-5-(difluoromethyl)oxolan-2-yl]-5-fluoropyrimidine-2,4-dione
CID 144900146
1-[5-(4H-1,3,2-benzodioxaphosphinin-2-yloxymethyl)-4,4-difluorooxolan-2-yl]-5-fluoropyrimidine-2,4-dione;difluoromethane
CID 144900332
1-[5-(4H-1,3,2-benzodioxaphosphinin-2-yloxymethyl)-4,4-difluorooxolan-2-yl]pyrimidine-2,4-dione;difluoromethane
CID 144900738
1-[(2R,3R,5R)-5-fluoro-5-[(6-fluoro-2-oxo-4H-1,3,2lambda5-benzodioxaphosphinin-2-yl)oxymethyl]-3-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 147133391
1-[(2R,3R,4S,5S)-5-fluoro-5-[(6-fluoro-2-oxo-4H-1,3,2lambda5-benzodioxaphosphinin-2-yl)oxymethyl]-3,4-dihydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 148418800
5-ethynyl-1-[5-[(6-fluoro-2-hydroxy-4H-1,3,2-benzodioxaphosphinin-2-ium-2-yl)oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione
CID 153341870
1-[5-[(6-fluoro-4H-1,3,2-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidine-5-carbaldehyde
CID 153341916

Frequently Asked Questions

What is the IUPAC name of CID 156803900?
The IUPAC name of CID 156803900 (CID 156803900) is not available.
What is the SMILES notation for CID 156803900?
The canonical SMILES for CID 156803900 is CNC(=O)/C(C)=C\N(C=O)C1CCC(COP2(=O)OCc3cc(F)ccc3O2)O1.[B]C.
What is the InChIKey of CID 156803900?
The InChIKey is ZOOFVJTWIJVIIW-JCTPKUEWSA-N. The full InChI is InChI=1S/C18H22FN2O7P.CH3B/c1-12(18(23)20-2)8-21(11-22)17-6-4-15(27-17)10-26-29(24)25-9-13-7-14(19)3-5-16(13)28-29;1-2/h3,5,7-8,11,15,17H,4,6,9-10H2,1-2H3,(H,20,23);1H3/b12-8-;.
What are the key properties of CID 156803900?
CID 156803900 has a molecular weight of 454.20 g/mol, XLogP of 2.68, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 156803900 is sourced from PubChem (CID 156803900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).