1-[(1R,2S,4S,6S,8R)-2-deuterio-6-(2-isocyanoethoxyphosphanyloxy)-9-oxatricyclo[4.3.0.02,4]nonan-8-yl]-5-methyl-2-sulfanylidenepyrimidin-4-one

C16H20N3O4PS — CID 140771050

IUPAC1-[(1R,2S,4S,6S,8R)-2-deuterio-6-(2-isocyanoethoxyphosphanyloxy)-9-oxatricyclo[4.3.0.02,4]nonan-8-yl]-5-methyl-2-sulfanylidenepyrimidin-4-one
SMILES[2H][C@]12C[C@H]1C[C@]1(OPOCC[N+]#[C-])C[C@H](n3cc(C)c(=O)[nH]c3=S)O[C@@H]12
InChIInChI=1S/C16H20N3O4PS/c1-9-8-19(15(25)18-14(9)20)12-7-16(23-24-21-4-3-17-2)6-10-5-11(10)13(16)22-12/h8,10-13,24H,3-7H2,1H3,(H,18,20,25)/t10-,11-,12+,13+,16-/m0/s1/i11D
InChIKeyXTLUAPHMDHQYHL-FFVYAKGKSA-N
MW382.40 g/mol
LogP2.74
Rot. Bonds6

About 1-[(1R,2S,4S,6S,8R)-2-deuterio-6-(2-isocyanoethoxyphosphanyloxy)-9-oxatricyclo[4.3.0.02,4]nonan-8-yl]-5-methyl-2-sulfanylidenepyrimidin-4-one

1-[(1R,2S,4S,6S,8R)-2-deuterio-6-(2-isocyanoethoxyphosphanyloxy)-9-oxatricyclo[4.3.0.02,4]nonan-8-yl]-5-methyl-2-sulfanylidenepyrimidin-4-one (PubChem CID 140771050) has the molecular formula C16H20N3O4PS and a molecular weight of 382.40 g/mol. Its IUPAC name is 1-[(1R,2S,4S,6S,8R)-2-deuterio-6-(2-isocyanoethoxyphosphanyloxy)-9-oxatricyclo[4.3.0.02,4]nonan-8-yl]-5-methyl-2-sulfanylidenepyrimidin-4-one.

Molecular Properties

Compound Name1-[(1R,2S,4S,6S,8R)-2-deuterio-6-(2-isocyanoethoxyphosphanyloxy)-9-oxatricyclo[4.3.0.02,4]nonan-8-yl]-5-methyl-2-sulfanylidenepyrimidin-4-one
PubChem CID140771050
Molecular FormulaC16H20N3O4PS
Molecular Weight382.40 g/mol
Exact Mass382.10
IUPAC Name1-[(1R,2S,4S,6S,8R)-2-deuterio-6-(2-isocyanoethoxyphosphanyloxy)-9-oxatricyclo[4.3.0.02,4]nonan-8-yl]-5-methyl-2-sulfanylidenepyrimidin-4-one
SMILES[2H][C@]12C[C@H]1C[C@]1(OPOCC[N+]#[C-])C[C@H](n3cc(C)c(=O)[nH]c3=S)O[C@@H]12
InChIInChI=1S/C16H20N3O4PS/c1-9-8-19(15(25)18-14(9)20)12-7-16(23-24-21-4-3-17-2)6-10-5-11(10)13(16)22-12/h8,10-13,24H,3-7H2,1H3,(H,18,20,25)/t10-,11-,12+,13+,16-/m0/s1/i11D
InChIKeyXTLUAPHMDHQYHL-FFVYAKGKSA-N
XLogP2.74
TPSA69.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.40
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

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
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
1-[(2R,5R)-4-azidooxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2-sulfanylidenepyrimidin-4-one
CID 57023339
1-[(2R,3aS,6R,6aR)-3a-hydroxy-6-methyl-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-2-yl]-5-methyl-2-sulfanylidenepyrimidin-4-one;1-[(2R,3aS,6R,6aR)-3a-[2-isocyanoethoxy(methyl)phosphanyl]oxy-6-methyl-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-2-yl]-5-methyl-2-sulfanylidenepyrimidin-4-one;bis(1-[(2R,3aS,6R,6aR)-6-[tert-butyl(dimethyl)silyl]oxy-3a-hydroxy-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-2-yl]-5-methyl-2-sulfanylidenepyrimidin-4-one);1-[(3aS,6R,6aR)-6-[tert-butyl(dimethyl)silyl]oxy-3a-hydroxy-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-2-yl]-5-methyl-2-sulfanylidenepyrimidin-4-one;(3aS,6R,6aR)-6-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3a-ol;[(2R,3aS,6R,6aR)-6-methyl-2-(5-methyl-4-oxo-2-sulfanylidenepyrimidin-1-yl)-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3a-yl] 4-(methylamino)-4-oxobutanoate;5-methyl-2-sulfanylidene-1H-pyrimidin-4-one
CID 159477464
[(2S,3S,5R)-3-amino-5-(5-methyl-4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 139186922
1-[(2R,4S,5S)-4,5-difluoro-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2-sulfanylidenepyrimidin-4-one
CID 174066446
[(2R,3S,5R)-3-acetyloxy-5-(5-methyl-4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 139882678
[(2R,3S,5S)-3-acetyloxy-5-(5-methyl-4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 22792084
1-[4-acetyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 22555905
1-[(2R,5S)-5-(hydroxymethyl)-2,5-dihydrofuran-2-yl]-5-methyl-2-sulfanylidenepyrimidin-4-one
CID 10466814
1-[(2R,5S)-4,5-bis(hydroxymethyl)-4-methyloxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 59278856
[[(2S,3S,5R)-2,3-difluoro-5-(5-methyl-4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 168886330

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2S,4S,6S,8R)-2-deuterio-6-(2-isocyanoethoxyphosphanyloxy)-9-oxatricyclo[4.3.0.02,4]nonan-8-yl]-5-methyl-2-sulfanylidenepyrimidin-4-one?
The IUPAC name of 1-[(1R,2S,4S,6S,8R)-2-deuterio-6-(2-isocyanoethoxyphosphanyloxy)-9-oxatricyclo[4.3.0.02,4]nonan-8-yl]-5-methyl-2-sulfanylidenepyrimidin-4-one (CID 140771050) is 1-[(1R,2S,4S,6S,8R)-2-deuterio-6-(2-isocyanoethoxyphosphanyloxy)-9-oxatricyclo[4.3.0.02,4]nonan-8-yl]-5-methyl-2-sulfanylidenepyrimidin-4-one.
What is the SMILES notation for 1-[(1R,2S,4S,6S,8R)-2-deuterio-6-(2-isocyanoethoxyphosphanyloxy)-9-oxatricyclo[4.3.0.02,4]nonan-8-yl]-5-methyl-2-sulfanylidenepyrimidin-4-one?
The canonical SMILES for 1-[(1R,2S,4S,6S,8R)-2-deuterio-6-(2-isocyanoethoxyphosphanyloxy)-9-oxatricyclo[4.3.0.02,4]nonan-8-yl]-5-methyl-2-sulfanylidenepyrimidin-4-one is [2H][C@]12C[C@H]1C[C@]1(OPOCC[N+]#[C-])C[C@H](n3cc(C)c(=O)[nH]c3=S)O[C@@H]12.
What is the InChIKey of 1-[(1R,2S,4S,6S,8R)-2-deuterio-6-(2-isocyanoethoxyphosphanyloxy)-9-oxatricyclo[4.3.0.02,4]nonan-8-yl]-5-methyl-2-sulfanylidenepyrimidin-4-one?
The InChIKey is XTLUAPHMDHQYHL-FFVYAKGKSA-N. The full InChI is InChI=1S/C16H20N3O4PS/c1-9-8-19(15(25)18-14(9)20)12-7-16(23-24-21-4-3-17-2)6-10-5-11(10)13(16)22-12/h8,10-13,24H,3-7H2,1H3,(H,18,20,25)/t10-,11-,12+,13+,16-/m0/s1/i11D.
What are the key properties of 1-[(1R,2S,4S,6S,8R)-2-deuterio-6-(2-isocyanoethoxyphosphanyloxy)-9-oxatricyclo[4.3.0.02,4]nonan-8-yl]-5-methyl-2-sulfanylidenepyrimidin-4-one?
1-[(1R,2S,4S,6S,8R)-2-deuterio-6-(2-isocyanoethoxyphosphanyloxy)-9-oxatricyclo[4.3.0.02,4]nonan-8-yl]-5-methyl-2-sulfanylidenepyrimidin-4-one has a molecular weight of 382.40 g/mol, XLogP of 2.74, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2S,4S,6S,8R)-2-deuterio-6-(2-isocyanoethoxyphosphanyloxy)-9-oxatricyclo[4.3.0.02,4]nonan-8-yl]-5-methyl-2-sulfanylidenepyrimidin-4-one is sourced from PubChem (CID 140771050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).