1-[(2R,3aR,7R,7aS)-7-deuterio-3a-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-3,4,5,6,7,7a-hexahydro-2H-1-benzofuran-2-yl]-5-methylpyrimidine-2,4-dione

C22H35N4O5P — CID 159307724

IUPAC1-[(2R,3aR,7R,7aS)-7-deuterio-3a-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-3,4,5,6,7,7a-hexahydro-2H-1-benzofuran-2-yl]-5-methylpyrimidine-2,4-dione
SMILES[2H][C@@H]1CCC[C@@]2(OP(OCC[N+]#[C-])N(C(C)C)C(C)C)C[C@H](n3cc(C)c(=O)[nH]c3=O)O[C@@H]12
InChIInChI=1S/C22H35N4O5P/c1-15(2)26(16(3)4)32(29-12-11-23-6)31-22-10-8-7-9-18(22)30-19(13-22)25-14-17(5)20(27)24-21(25)28/h14-16,18-19H,7-13H2,1-5H3,(H,24,27,28)/t18-,19+,22+,32?/m0/s1/i9D/t9-,18+,19-,22-,32?/m1
InChIKeyVANYKSYWUNWRFD-PALPGPMNSA-N
MW467.53 g/mol
LogP3.74
Rot. Bonds9

About 1-[(2R,3aR,7R,7aS)-7-deuterio-3a-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-3,4,5,6,7,7a-hexahydro-2H-1-benzofuran-2-yl]-5-methylpyrimidine-2,4-dione

1-[(2R,3aR,7R,7aS)-7-deuterio-3a-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-3,4,5,6,7,7a-hexahydro-2H-1-benzofuran-2-yl]-5-methylpyrimidine-2,4-dione (PubChem CID 159307724) has the molecular formula C22H35N4O5P and a molecular weight of 467.53 g/mol. Its IUPAC name is 1-[(2R,3aR,7R,7aS)-7-deuterio-3a-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-3,4,5,6,7,7a-hexahydro-2H-1-benzofuran-2-yl]-5-methylpyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(2R,3aR,7R,7aS)-7-deuterio-3a-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-3,4,5,6,7,7a-hexahydro-2H-1-benzofuran-2-yl]-5-methylpyrimidine-2,4-dione
PubChem CID159307724
Molecular FormulaC22H35N4O5P
Molecular Weight467.53 g/mol
Exact Mass467.24
IUPAC Name1-[(2R,3aR,7R,7aS)-7-deuterio-3a-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-3,4,5,6,7,7a-hexahydro-2H-1-benzofuran-2-yl]-5-methylpyrimidine-2,4-dione
SMILES[2H][C@@H]1CCC[C@@]2(OP(OCC[N+]#[C-])N(C(C)C)C(C)C)C[C@H](n3cc(C)c(=O)[nH]c3=O)O[C@@H]12
InChIInChI=1S/C22H35N4O5P/c1-15(2)26(16(3)4)32(29-12-11-23-6)31-22-10-8-7-9-18(22)30-19(13-22)25-14-17(5)20(27)24-21(25)28/h14-16,18-19H,7-13H2,1-5H3,(H,24,27,28)/t18-,19+,22+,32?/m0/s1/i9D/t9-,18+,19-,22-,32?/m1
InChIKeyVANYKSYWUNWRFD-PALPGPMNSA-N
XLogP3.74
TPSA90.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.53
LogP ≤ 53.74
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

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
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
1-[(2R,5R)-4-(dihexadecoxymethoxy)-5-[[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 140867476
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-[(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
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-[(2R,3R,4R,5S)-5-[(Z)-2-dimethylphosphoryl-1-methoxyethenyl]-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-3-(2-methoxyethoxy)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 159138976
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
1-[(2R,3R,4R,5R)-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-5-[(1R)-2-[ethoxy(methyl)phosphoryl]-1-(3-hydroxy-2-oxopropoxy)ethyl]-3-(2-methoxyethoxy)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 157497894
1-[(2R,3aS,5S,6aR)-3a-[2-isocyanoethoxy(methyl)phosphanyl]oxy-5,6,6-trimethyl-3,4,5,6a-tetrahydro-2H-cyclopenta[b]furan-2-yl]-5-methyl-2-sulfanylidenepyrimidin-4-one
CID 158802158
3-[[di(propan-2-yl)amino]-[[(2S,6R)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-6-yl]oxy]phosphanyl]oxypropanenitrile
CID 134566919
3-[[(2S,3R,5R)-2-(bromomethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
CID 121290959

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3aR,7R,7aS)-7-deuterio-3a-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-3,4,5,6,7,7a-hexahydro-2H-1-benzofuran-2-yl]-5-methylpyrimidine-2,4-dione?
The IUPAC name of 1-[(2R,3aR,7R,7aS)-7-deuterio-3a-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-3,4,5,6,7,7a-hexahydro-2H-1-benzofuran-2-yl]-5-methylpyrimidine-2,4-dione (CID 159307724) is 1-[(2R,3aR,7R,7aS)-7-deuterio-3a-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-3,4,5,6,7,7a-hexahydro-2H-1-benzofuran-2-yl]-5-methylpyrimidine-2,4-dione.
What is the SMILES notation for 1-[(2R,3aR,7R,7aS)-7-deuterio-3a-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-3,4,5,6,7,7a-hexahydro-2H-1-benzofuran-2-yl]-5-methylpyrimidine-2,4-dione?
The canonical SMILES for 1-[(2R,3aR,7R,7aS)-7-deuterio-3a-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-3,4,5,6,7,7a-hexahydro-2H-1-benzofuran-2-yl]-5-methylpyrimidine-2,4-dione is [2H][C@@H]1CCC[C@@]2(OP(OCC[N+]#[C-])N(C(C)C)C(C)C)C[C@H](n3cc(C)c(=O)[nH]c3=O)O[C@@H]12.
What is the InChIKey of 1-[(2R,3aR,7R,7aS)-7-deuterio-3a-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-3,4,5,6,7,7a-hexahydro-2H-1-benzofuran-2-yl]-5-methylpyrimidine-2,4-dione?
The InChIKey is VANYKSYWUNWRFD-PALPGPMNSA-N. The full InChI is InChI=1S/C22H35N4O5P/c1-15(2)26(16(3)4)32(29-12-11-23-6)31-22-10-8-7-9-18(22)30-19(13-22)25-14-17(5)20(27)24-21(25)28/h14-16,18-19H,7-13H2,1-5H3,(H,24,27,28)/t18-,19+,22+,32?/m0/s1/i9D/t9-,18+,19-,22-,32?/m1.
What are the key properties of 1-[(2R,3aR,7R,7aS)-7-deuterio-3a-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-3,4,5,6,7,7a-hexahydro-2H-1-benzofuran-2-yl]-5-methylpyrimidine-2,4-dione?
1-[(2R,3aR,7R,7aS)-7-deuterio-3a-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-3,4,5,6,7,7a-hexahydro-2H-1-benzofuran-2-yl]-5-methylpyrimidine-2,4-dione has a molecular weight of 467.53 g/mol, XLogP of 3.74, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3aR,7R,7aS)-7-deuterio-3a-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-3,4,5,6,7,7a-hexahydro-2H-1-benzofuran-2-yl]-5-methylpyrimidine-2,4-dione is sourced from PubChem (CID 159307724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).