1-[(2R,3R,4S,5S)-2-deuterio-5-[dideuterio-[(6,8-dimethyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxy]methyl]-5-fluoro-3,4-dihydroxyoxolan-2-yl]-5-methyl-2-methylidenepyrimidin-4-one

C20H24FN2O8P — CID 162195293

IUPAC1-[(2R,3R,4S,5S)-2-deuterio-5-[dideuterio-[(6,8-dimethyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxy]methyl]-5-fluoro-3,4-dihydroxyoxolan-2-yl]-5-methyl-2-methylidenepyrimidin-4-one
SMILES[2H]C([2H])(OP1(=O)OCc2cc(C)cc(C)c2O1)[C@@]1(F)O[C@@]([2H])(N2C=C(C)C(=O)NC2=C)[C@H](O)[C@@H]1O
InChIInChI=1S/C20H24FN2O8P/c1-10-5-11(2)16-14(6-10)8-28-32(27,31-16)29-9-20(21)17(25)15(24)19(30-20)23-7-12(3)18(26)22-13(23)4/h5-7,15,17,19,24-25H,4,8-9H2,1-3H3,(H,22,26)/t15-,17+,19-,20-,32?/m1/s1/i9D2,19D
InChIKeyBBRQAUKCQCYFCM-XLKZCAJWSA-N
MW473.41 g/mol
LogP1.89
Rot. Bonds4

About 1-[(2R,3R,4S,5S)-2-deuterio-5-[dideuterio-[(6,8-dimethyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxy]methyl]-5-fluoro-3,4-dihydroxyoxolan-2-yl]-5-methyl-2-methylidenepyrimidin-4-one

1-[(2R,3R,4S,5S)-2-deuterio-5-[dideuterio-[(6,8-dimethyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxy]methyl]-5-fluoro-3,4-dihydroxyoxolan-2-yl]-5-methyl-2-methylidenepyrimidin-4-one (PubChem CID 162195293) has the molecular formula C20H24FN2O8P and a molecular weight of 473.41 g/mol. Its IUPAC name is 1-[(2R,3R,4S,5S)-2-deuterio-5-[dideuterio-[(6,8-dimethyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxy]methyl]-5-fluoro-3,4-dihydroxyoxolan-2-yl]-5-methyl-2-methylidenepyrimidin-4-one.

Molecular Properties

Compound Name1-[(2R,3R,4S,5S)-2-deuterio-5-[dideuterio-[(6,8-dimethyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxy]methyl]-5-fluoro-3,4-dihydroxyoxolan-2-yl]-5-methyl-2-methylidenepyrimidin-4-one
PubChem CID162195293
Molecular FormulaC20H24FN2O8P
Molecular Weight473.41 g/mol
Exact Mass473.14
IUPAC Name1-[(2R,3R,4S,5S)-2-deuterio-5-[dideuterio-[(6,8-dimethyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxy]methyl]-5-fluoro-3,4-dihydroxyoxolan-2-yl]-5-methyl-2-methylidenepyrimidin-4-one
SMILES[2H]C([2H])(OP1(=O)OCc2cc(C)cc(C)c2O1)[C@@]1(F)O[C@@]([2H])(N2C=C(C)C(=O)NC2=C)[C@H](O)[C@@H]1O
InChIInChI=1S/C20H24FN2O8P/c1-10-5-11(2)16-14(6-10)8-28-32(27,31-16)29-9-20(21)17(25)15(24)19(30-20)23-7-12(3)18(26)22-13(23)4/h5-7,15,17,19,24-25H,4,8-9H2,1-3H3,(H,22,26)/t15-,17+,19-,20-,32?/m1/s1/i9D2,19D
InChIKeyBBRQAUKCQCYFCM-XLKZCAJWSA-N
XLogP1.89
TPSA126.79 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.41
LogP ≤ 51.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3R,4S,5S)-2-deuterio-5-[dideuterio-[(6,8-dimethyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxy]methyl]-5-fluoro-3,4-dihydroxyoxolan-2-yl]-5-methyl-2-methylidenepyrimidin-4-one?
The IUPAC name of 1-[(2R,3R,4S,5S)-2-deuterio-5-[dideuterio-[(6,8-dimethyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxy]methyl]-5-fluoro-3,4-dihydroxyoxolan-2-yl]-5-methyl-2-methylidenepyrimidin-4-one (CID 162195293) is 1-[(2R,3R,4S,5S)-2-deuterio-5-[dideuterio-[(6,8-dimethyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxy]methyl]-5-fluoro-3,4-dihydroxyoxolan-2-yl]-5-methyl-2-methylidenepyrimidin-4-one.
What is the SMILES notation for 1-[(2R,3R,4S,5S)-2-deuterio-5-[dideuterio-[(6,8-dimethyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxy]methyl]-5-fluoro-3,4-dihydroxyoxolan-2-yl]-5-methyl-2-methylidenepyrimidin-4-one?
The canonical SMILES for 1-[(2R,3R,4S,5S)-2-deuterio-5-[dideuterio-[(6,8-dimethyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxy]methyl]-5-fluoro-3,4-dihydroxyoxolan-2-yl]-5-methyl-2-methylidenepyrimidin-4-one is [2H]C([2H])(OP1(=O)OCc2cc(C)cc(C)c2O1)[C@@]1(F)O[C@@]([2H])(N2C=C(C)C(=O)NC2=C)[C@H](O)[C@@H]1O.
What is the InChIKey of 1-[(2R,3R,4S,5S)-2-deuterio-5-[dideuterio-[(6,8-dimethyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxy]methyl]-5-fluoro-3,4-dihydroxyoxolan-2-yl]-5-methyl-2-methylidenepyrimidin-4-one?
The InChIKey is BBRQAUKCQCYFCM-XLKZCAJWSA-N. The full InChI is InChI=1S/C20H24FN2O8P/c1-10-5-11(2)16-14(6-10)8-28-32(27,31-16)29-9-20(21)17(25)15(24)19(30-20)23-7-12(3)18(26)22-13(23)4/h5-7,15,17,19,24-25H,4,8-9H2,1-3H3,(H,22,26)/t15-,17+,19-,20-,32?/m1/s1/i9D2,19D.
What are the key properties of 1-[(2R,3R,4S,5S)-2-deuterio-5-[dideuterio-[(6,8-dimethyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxy]methyl]-5-fluoro-3,4-dihydroxyoxolan-2-yl]-5-methyl-2-methylidenepyrimidin-4-one?
1-[(2R,3R,4S,5S)-2-deuterio-5-[dideuterio-[(6,8-dimethyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxy]methyl]-5-fluoro-3,4-dihydroxyoxolan-2-yl]-5-methyl-2-methylidenepyrimidin-4-one has a molecular weight of 473.41 g/mol, XLogP of 1.89, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3R,4S,5S)-2-deuterio-5-[dideuterio-[(6,8-dimethyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxy]methyl]-5-fluoro-3,4-dihydroxyoxolan-2-yl]-5-methyl-2-methylidenepyrimidin-4-one is sourced from PubChem (CID 162195293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).