1-[(3R,4R,5R)-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-5-ethyl-3-fluoro-5-methyloxolan-2-yl]pyrimidine-2,4-dione

C20H32FN4O5P — CID 159009901

IUPAC1-[(3R,4R,5R)-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-5-ethyl-3-fluoro-5-methyloxolan-2-yl]pyrimidine-2,4-dione
SMILES[C-]#[N+]CCOP(O[C@H]1[C@@H](F)C(n2ccc(=O)[nH]c2=O)O[C@]1(C)CC)N(C(C)C)C(C)C
InChIInChI=1S/C20H32FN4O5P/c1-8-20(6)17(16(21)18(29-20)24-11-9-15(26)23-19(24)27)30-31(28-12-10-22-7)25(13(2)3)14(4)5/h9,11,13-14,16-18H,8,10,12H2,1-6H3,(H,23,26,27)/t16-,17+,18?,20-,31?/m1/s1
InChIKeyJSIVCCBRRRUWRO-MAIYFMIVSA-N
MW458.47 g/mol
LogP3.24
Rot. Bonds10

About 1-[(3R,4R,5R)-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-5-ethyl-3-fluoro-5-methyloxolan-2-yl]pyrimidine-2,4-dione

1-[(3R,4R,5R)-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-5-ethyl-3-fluoro-5-methyloxolan-2-yl]pyrimidine-2,4-dione (PubChem CID 159009901) has the molecular formula C20H32FN4O5P and a molecular weight of 458.47 g/mol. Its IUPAC name is 1-[(3R,4R,5R)-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-5-ethyl-3-fluoro-5-methyloxolan-2-yl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(3R,4R,5R)-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-5-ethyl-3-fluoro-5-methyloxolan-2-yl]pyrimidine-2,4-dione
PubChem CID159009901
Molecular FormulaC20H32FN4O5P
Molecular Weight458.47 g/mol
Exact Mass458.21
IUPAC Name1-[(3R,4R,5R)-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-5-ethyl-3-fluoro-5-methyloxolan-2-yl]pyrimidine-2,4-dione
SMILES[C-]#[N+]CCOP(O[C@H]1[C@@H](F)C(n2ccc(=O)[nH]c2=O)O[C@]1(C)CC)N(C(C)C)C(C)C
InChIInChI=1S/C20H32FN4O5P/c1-8-20(6)17(16(21)18(29-20)24-11-9-15(26)23-19(24)27)30-31(28-12-10-22-7)25(13(2)3)14(4)5/h9,11,13-14,16-18H,8,10,12H2,1-6H3,(H,23,26,27)/t16-,17+,18?,20-,31?/m1/s1
InChIKeyJSIVCCBRRRUWRO-MAIYFMIVSA-N
XLogP3.24
TPSA90.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.47
LogP ≤ 53.24
H-Bond Donors ≤ 51
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

methyl 3-[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-4-methoxyoxolan-2-yl]-2-methylpropanoate
CID 153419796
1-[(2R,5S)-5-[(E)-1-dimethoxyphosphorylethylideneamino]-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione
CID 177266845
1-[(2R,5R)-4-[3,3-dimethylbutoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-fluoro-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 71021956
1-[(1S,3R,7R)-7-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-1-ethyl-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-5-ethynylpyrimidine-2,4-dione
CID 146895071
3-[[(2R,5R)-2-(dimethoxyphosphorylmethoxy)-5-(2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
CID 142299843
1-[(1R,3R,4R,7R)-1-[(1S)-1-deuterioethyl]-7-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-5-oxo-2-oxa-5λ4-thiabicyclo[2.2.1]heptan-3-yl]-5-methylpyrimidine-2,4-dione
CID 140638407
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
3-[[(1R,3R,4S,7R)-1-(1-deuterioethyl)-3-(2,4-dioxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
CID 58338767
1-[(1S,5R,7R)-8-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-5-ethyl-2-methyl-3,3-dioxo-6-oxa-3λ6-thia-2-azabicyclo[3.2.1]octan-7-yl]-5-methylpyrimidine-2,4-dione;1-[(1S,5R,7R)-5-ethyl-8-hydroxy-2-methyl-3,3-dioxo-6-oxa-3λ6-thia-2-azabicyclo[3.2.1]octan-7-yl]-5-methylpyrimidine-2,4-dione;iodide
CID 159507170
1-[(1S,3R,4R,7S)-7-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-1-ethyl-5-(5-methyl-1,2,4-oxadiazol-3-yl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-5-methylpyrimidine-2,4-dione
CID 165057109
2-[4-[[2-(deuteriomethyl)-5-(2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxybutyldisulfanyl]-N,N,2-trimethylpropanamide
CID 129062337
1-[3-fluoro-4-hydroxy-5-(hydroxymethyl)-5-methyloxolan-2-yl]pyrimidine-2,4-dione
CID 25050618

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4R,5R)-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-5-ethyl-3-fluoro-5-methyloxolan-2-yl]pyrimidine-2,4-dione?
The IUPAC name of 1-[(3R,4R,5R)-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-5-ethyl-3-fluoro-5-methyloxolan-2-yl]pyrimidine-2,4-dione (CID 159009901) is 1-[(3R,4R,5R)-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-5-ethyl-3-fluoro-5-methyloxolan-2-yl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[(3R,4R,5R)-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-5-ethyl-3-fluoro-5-methyloxolan-2-yl]pyrimidine-2,4-dione?
The canonical SMILES for 1-[(3R,4R,5R)-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-5-ethyl-3-fluoro-5-methyloxolan-2-yl]pyrimidine-2,4-dione is [C-]#[N+]CCOP(O[C@H]1[C@@H](F)C(n2ccc(=O)[nH]c2=O)O[C@]1(C)CC)N(C(C)C)C(C)C.
What is the InChIKey of 1-[(3R,4R,5R)-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-5-ethyl-3-fluoro-5-methyloxolan-2-yl]pyrimidine-2,4-dione?
The InChIKey is JSIVCCBRRRUWRO-MAIYFMIVSA-N. The full InChI is InChI=1S/C20H32FN4O5P/c1-8-20(6)17(16(21)18(29-20)24-11-9-15(26)23-19(24)27)30-31(28-12-10-22-7)25(13(2)3)14(4)5/h9,11,13-14,16-18H,8,10,12H2,1-6H3,(H,23,26,27)/t16-,17+,18?,20-,31?/m1/s1.
What are the key properties of 1-[(3R,4R,5R)-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-5-ethyl-3-fluoro-5-methyloxolan-2-yl]pyrimidine-2,4-dione?
1-[(3R,4R,5R)-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-5-ethyl-3-fluoro-5-methyloxolan-2-yl]pyrimidine-2,4-dione has a molecular weight of 458.47 g/mol, XLogP of 3.24, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4R,5R)-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-5-ethyl-3-fluoro-5-methyloxolan-2-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 159009901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).