1-[(2R,4S,5R)-5-(deuteriomethyl)-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-3-fluorooxolan-2-yl]-4,5-dimethylpyrimidin-2-one

C20H32FN4O4P — CID 159814600

IUPAC1-[(2R,4S,5R)-5-(deuteriomethyl)-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-3-fluorooxolan-2-yl]-4,5-dimethylpyrimidin-2-one
SMILES[2H]C[C@H]1O[C@@H](n2cc(C)c(C)nc2=O)C(F)[C@H]1OP(OCC[N+]#[C-])N(C(C)C)C(C)C
InChIInChI=1S/C20H32FN4O4P/c1-12(2)25(13(3)4)30(27-10-9-22-8)29-18-16(7)28-19(17(18)21)24-11-14(5)15(6)23-20(24)26/h11-13,16-19H,9-10H2,1-7H3/t16-,17?,18+,19-,30?/m1/s1/i7D
InChIKeyWAALBSVSXCOSRL-RLCUETADSA-N
MW443.48 g/mol
LogP3.78
Rot. Bonds10

About 1-[(2R,4S,5R)-5-(deuteriomethyl)-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-3-fluorooxolan-2-yl]-4,5-dimethylpyrimidin-2-one

1-[(2R,4S,5R)-5-(deuteriomethyl)-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-3-fluorooxolan-2-yl]-4,5-dimethylpyrimidin-2-one (PubChem CID 159814600) has the molecular formula C20H32FN4O4P and a molecular weight of 443.48 g/mol. Its IUPAC name is 1-[(2R,4S,5R)-5-(deuteriomethyl)-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-3-fluorooxolan-2-yl]-4,5-dimethylpyrimidin-2-one.

Molecular Properties

Compound Name1-[(2R,4S,5R)-5-(deuteriomethyl)-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-3-fluorooxolan-2-yl]-4,5-dimethylpyrimidin-2-one
PubChem CID159814600
Molecular FormulaC20H32FN4O4P
Molecular Weight443.48 g/mol
Exact Mass443.22
IUPAC Name1-[(2R,4S,5R)-5-(deuteriomethyl)-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-3-fluorooxolan-2-yl]-4,5-dimethylpyrimidin-2-one
SMILES[2H]C[C@H]1O[C@@H](n2cc(C)c(C)nc2=O)C(F)[C@H]1OP(OCC[N+]#[C-])N(C(C)C)C(C)C
InChIInChI=1S/C20H32FN4O4P/c1-12(2)25(13(3)4)30(27-10-9-22-8)29-18-16(7)28-19(17(18)21)24-11-14(5)15(6)23-20(24)26/h11-13,16-19H,9-10H2,1-7H3/t16-,17?,18+,19-,30?/m1/s1/i7D
InChIKeyWAALBSVSXCOSRL-RLCUETADSA-N
XLogP3.78
TPSA70.18 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.48
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[5-(deuteriomethyl)-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-3-fluorooxolan-2-yl]-8H-pyrido[2,3-d]pyrimidine-2,7-dione
CID 58287971
N-[1-[(2R,4S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-(deuteriomethyl)-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxyoxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide;tritiooxymethane
CID 160612711
1-[(2R,3R,4R,5R)-5-(deuteriomethyl)-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-3-(3-hydroxypropoxy)oxolan-2-yl]-5-methylpyrimidine-2,4-dione;tritiooxymethane
CID 161184904
N-[[(2R,3R,4S,5S)-2-(deuteriomethyl)-4-methoxy-5-methyloxolan-3-yl]oxy-(2-isocyanoethoxy)phosphanyl]-N-propan-2-ylpropan-2-amine
CID 161165198
N-[1-[(1S,3R,7R)-1-(deuteriomethyl)-7-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide
CID 159187248
N-[1-[5-(deuteriomethyl)-4-[[di(propan-2-yl)amino]-prop-2-enoxyphosphanyl]oxy-3-fluorooxolan-2-yl]-2-oxopyrimidin-4-yl]acetamide;tritiooxymethane
CID 160780396
1-[5-(deuteriomethyl)-4-[[di(propan-2-yl)amino]-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]phosphanyl]oxy-3-fluorooxolan-2-yl]pyridine-2,4-dione
CID 160906580
1-[(2R,3R,4S,5S)-5-[(1S)-1-dimethylphosphorylethyl]-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-3-(2-methoxyethoxy)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 158698712
1-[(2R,3R,4R,5R)-5-[(2S)-1-dimethylphosphorylpropan-2-yl]-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-3-methoxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 58498247
4-amino-1-[3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-iodopyrimidin-2-one;4-amino-1-[3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;deuteriomethane;3-[5-(deuteriomethyl)-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-3-fluorooxolan-2-yl]-8H-pyrido[2,3-d]pyrimidine-2,7-dione;3-[5-(deuteriomethyl)-3-fluoro-4-hydroxyoxolan-2-yl]-8H-pyrido[2,3-d]pyrimidine-2,7-dione;3-[3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-8H-pyrido[2,3-d]pyrimidine-2,7-dione;methyl (E)-3-[4-amino-1-[3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-enoate;methyl prop-2-enoate;tritiomethane;bis(tritiooxymethane)
CID 161354665
N-[1-[(2R,3R,4R,5S)-5-[[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxymethyl]-3-(2-methoxyethoxy)-4-methyloxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide;methane
CID 158239272
N-[1-[(2R,3R,4R,5R)-5-(deuteriomethyl)-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-3-(3-hydroxypropoxy)oxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide;N-[9-[(2R,3R,4R,5R)-5-(deuteriomethyl)-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-3-(3-hydroxypropoxy)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide;N-[9-[(2R,3R,4R,5R)-5-(deuteriomethyl)-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-3-(3-hydroxypropoxy)oxolan-2-yl]purin-6-yl]benzamide;tris(tritiooxymethane)
CID 158574823

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,4S,5R)-5-(deuteriomethyl)-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-3-fluorooxolan-2-yl]-4,5-dimethylpyrimidin-2-one?
The IUPAC name of 1-[(2R,4S,5R)-5-(deuteriomethyl)-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-3-fluorooxolan-2-yl]-4,5-dimethylpyrimidin-2-one (CID 159814600) is 1-[(2R,4S,5R)-5-(deuteriomethyl)-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-3-fluorooxolan-2-yl]-4,5-dimethylpyrimidin-2-one.
What is the SMILES notation for 1-[(2R,4S,5R)-5-(deuteriomethyl)-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-3-fluorooxolan-2-yl]-4,5-dimethylpyrimidin-2-one?
The canonical SMILES for 1-[(2R,4S,5R)-5-(deuteriomethyl)-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-3-fluorooxolan-2-yl]-4,5-dimethylpyrimidin-2-one is [2H]C[C@H]1O[C@@H](n2cc(C)c(C)nc2=O)C(F)[C@H]1OP(OCC[N+]#[C-])N(C(C)C)C(C)C.
What is the InChIKey of 1-[(2R,4S,5R)-5-(deuteriomethyl)-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-3-fluorooxolan-2-yl]-4,5-dimethylpyrimidin-2-one?
The InChIKey is WAALBSVSXCOSRL-RLCUETADSA-N. The full InChI is InChI=1S/C20H32FN4O4P/c1-12(2)25(13(3)4)30(27-10-9-22-8)29-18-16(7)28-19(17(18)21)24-11-14(5)15(6)23-20(24)26/h11-13,16-19H,9-10H2,1-7H3/t16-,17?,18+,19-,30?/m1/s1/i7D.
What are the key properties of 1-[(2R,4S,5R)-5-(deuteriomethyl)-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-3-fluorooxolan-2-yl]-4,5-dimethylpyrimidin-2-one?
1-[(2R,4S,5R)-5-(deuteriomethyl)-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-3-fluorooxolan-2-yl]-4,5-dimethylpyrimidin-2-one has a molecular weight of 443.48 g/mol, XLogP of 3.78, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,4S,5R)-5-(deuteriomethyl)-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-3-fluorooxolan-2-yl]-4,5-dimethylpyrimidin-2-one is sourced from PubChem (CID 159814600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).