1-[(2R,3R,4S,5S)-2-deuterio-5-[dideuterio-[(6,8-ditert-butyl-5-fluoro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxy]methyl]-5-fluoro-3,4-dihydroxyoxolan-2-yl]-2-methylidene-4-oxopyrimidine-5-carbaldehyde

C26H33F2N2O9P — CID 159682722

IUPAC1-[(2R,3R,4S,5S)-2-deuterio-5-[dideuterio-[(6,8-ditert-butyl-5-fluoro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxy]methyl]-5-fluoro-3,4-dihydroxyoxolan-2-yl]-2-methylidene-4-oxopyrimidine-5-carbaldehyde
SMILES[2H]C([2H])(OP1(=O)OCc2c(F)c(C(C)(C)C)cc(C(C)(C)C)c2O1)[C@@]1(F)O[C@@]([2H])(N2C=C(C=O)C(=O)NC2=C)[C@H](O)[C@@H]1O
InChIInChI=1S/C26H33F2N2O9P/c1-13-29-22(34)14(10-31)9-30(13)23-19(32)21(33)26(28,38-23)12-37-40(35)36-11-15-18(27)16(24(2,3)4)8-17(20(15)39-40)25(5,6)7/h8-10,19,21,23,32-33H,1,11-12H2,2-7H3,(H,29,34)/t19-,21+,23-,26-,40?/m1/s1/i12D2,23D
InChIKeyXYEGBCBUFYDUGB-BYXNKPJSSA-N
MW589.54 g/mol
LogP3.18
Rot. Bonds5

About 1-[(2R,3R,4S,5S)-2-deuterio-5-[dideuterio-[(6,8-ditert-butyl-5-fluoro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxy]methyl]-5-fluoro-3,4-dihydroxyoxolan-2-yl]-2-methylidene-4-oxopyrimidine-5-carbaldehyde

1-[(2R,3R,4S,5S)-2-deuterio-5-[dideuterio-[(6,8-ditert-butyl-5-fluoro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxy]methyl]-5-fluoro-3,4-dihydroxyoxolan-2-yl]-2-methylidene-4-oxopyrimidine-5-carbaldehyde (PubChem CID 159682722) has the molecular formula C26H33F2N2O9P and a molecular weight of 589.54 g/mol. Its IUPAC name is 1-[(2R,3R,4S,5S)-2-deuterio-5-[dideuterio-[(6,8-ditert-butyl-5-fluoro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxy]methyl]-5-fluoro-3,4-dihydroxyoxolan-2-yl]-2-methylidene-4-oxopyrimidine-5-carbaldehyde.

Molecular Properties

Compound Name1-[(2R,3R,4S,5S)-2-deuterio-5-[dideuterio-[(6,8-ditert-butyl-5-fluoro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxy]methyl]-5-fluoro-3,4-dihydroxyoxolan-2-yl]-2-methylidene-4-oxopyrimidine-5-carbaldehyde
PubChem CID159682722
Molecular FormulaC26H33F2N2O9P
Molecular Weight589.54 g/mol
Exact Mass589.21
IUPAC Name1-[(2R,3R,4S,5S)-2-deuterio-5-[dideuterio-[(6,8-ditert-butyl-5-fluoro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxy]methyl]-5-fluoro-3,4-dihydroxyoxolan-2-yl]-2-methylidene-4-oxopyrimidine-5-carbaldehyde
SMILES[2H]C([2H])(OP1(=O)OCc2c(F)c(C(C)(C)C)cc(C(C)(C)C)c2O1)[C@@]1(F)O[C@@]([2H])(N2C=C(C=O)C(=O)NC2=C)[C@H](O)[C@@H]1O
InChIInChI=1S/C26H33F2N2O9P/c1-13-29-22(34)14(10-31)9-30(13)23-19(32)21(33)26(28,38-23)12-37-40(35)36-11-15-18(27)16(24(2,3)4)8-17(20(15)39-40)25(5,6)7/h8-10,19,21,23,32-33H,1,11-12H2,2-7H3,(H,29,34)/t19-,21+,23-,26-,40?/m1/s1/i12D2,23D
InChIKeyXYEGBCBUFYDUGB-BYXNKPJSSA-N
XLogP3.18
TPSA143.86 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.54
LogP ≤ 53.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'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-ditert-butyl-5-fluoro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxy]methyl]-5-fluoro-3,4-dihydroxyoxolan-2-yl]-2-methylidene-4-oxopyrimidine-5-carbaldehyde?
The IUPAC name of 1-[(2R,3R,4S,5S)-2-deuterio-5-[dideuterio-[(6,8-ditert-butyl-5-fluoro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxy]methyl]-5-fluoro-3,4-dihydroxyoxolan-2-yl]-2-methylidene-4-oxopyrimidine-5-carbaldehyde (CID 159682722) is 1-[(2R,3R,4S,5S)-2-deuterio-5-[dideuterio-[(6,8-ditert-butyl-5-fluoro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxy]methyl]-5-fluoro-3,4-dihydroxyoxolan-2-yl]-2-methylidene-4-oxopyrimidine-5-carbaldehyde.
What is the SMILES notation for 1-[(2R,3R,4S,5S)-2-deuterio-5-[dideuterio-[(6,8-ditert-butyl-5-fluoro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxy]methyl]-5-fluoro-3,4-dihydroxyoxolan-2-yl]-2-methylidene-4-oxopyrimidine-5-carbaldehyde?
The canonical SMILES for 1-[(2R,3R,4S,5S)-2-deuterio-5-[dideuterio-[(6,8-ditert-butyl-5-fluoro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxy]methyl]-5-fluoro-3,4-dihydroxyoxolan-2-yl]-2-methylidene-4-oxopyrimidine-5-carbaldehyde is [2H]C([2H])(OP1(=O)OCc2c(F)c(C(C)(C)C)cc(C(C)(C)C)c2O1)[C@@]1(F)O[C@@]([2H])(N2C=C(C=O)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-ditert-butyl-5-fluoro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxy]methyl]-5-fluoro-3,4-dihydroxyoxolan-2-yl]-2-methylidene-4-oxopyrimidine-5-carbaldehyde?
The InChIKey is XYEGBCBUFYDUGB-BYXNKPJSSA-N. The full InChI is InChI=1S/C26H33F2N2O9P/c1-13-29-22(34)14(10-31)9-30(13)23-19(32)21(33)26(28,38-23)12-37-40(35)36-11-15-18(27)16(24(2,3)4)8-17(20(15)39-40)25(5,6)7/h8-10,19,21,23,32-33H,1,11-12H2,2-7H3,(H,29,34)/t19-,21+,23-,26-,40?/m1/s1/i12D2,23D.
What are the key properties of 1-[(2R,3R,4S,5S)-2-deuterio-5-[dideuterio-[(6,8-ditert-butyl-5-fluoro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxy]methyl]-5-fluoro-3,4-dihydroxyoxolan-2-yl]-2-methylidene-4-oxopyrimidine-5-carbaldehyde?
1-[(2R,3R,4S,5S)-2-deuterio-5-[dideuterio-[(6,8-ditert-butyl-5-fluoro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxy]methyl]-5-fluoro-3,4-dihydroxyoxolan-2-yl]-2-methylidene-4-oxopyrimidine-5-carbaldehyde has a molecular weight of 589.54 g/mol, XLogP of 3.18, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3R,4S,5S)-2-deuterio-5-[dideuterio-[(6,8-ditert-butyl-5-fluoro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxy]methyl]-5-fluoro-3,4-dihydroxyoxolan-2-yl]-2-methylidene-4-oxopyrimidine-5-carbaldehyde is sourced from PubChem (CID 159682722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).