potassium;1-[(3R,4S,5R)-6-[(E)-2-[bis(hydroxymethyl)phosphoryl]ethenyl]-5-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-4-methoxyoxan-3-yl]-5-methylpyrimidine-2,4-dione;1-[(3R,4R,5R)-6-[(E)-2-[bis(hydroxymethyl)phosphoryl]ethenyl]-4-methoxy-5-methyloxan-3-yl]-5-methylpyrimidine-2,4-dione;1-[(3R,4S,5R)-6-(deuteriomethyl)-5-hydroxy-4-methoxyoxan-3-yl]-5-methylpyrimidine-2,4-dione;[dimethoxyphosphorylmethyl(hydroxymethyl)phosphoryl]methanol;1-[(3R,4R,5S)-6-(hydroxymethyl)-4-methoxy-5-methyloxan-3-yl]-5-methylpyrimidine-2,4-dione;2-methylpropan-2-olate;tritiooxymethane

C75H130KN10O34P5 — CID 161232232

IUPACpotassium;1-[(3R,4S,5R)-6-[(E)-2-[bis(hydroxymethyl)phosphoryl]ethenyl]-5-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-4-methoxyoxan-3-yl]-5-methylpyrimidine-2,4-dione;1-[(3R,4R,5R)-6-[(E)-2-[bis(hydroxymethyl)phosphoryl]ethenyl]-4-methoxy-5-methyloxan-3-yl]-5-methylpyrimidine-2,4-dione;1-[(3R,4S,5R)-6-(deuteriomethyl)-5-hydroxy-4-methoxyoxan-3-yl]-5-methylpyrimidine-2,4-dione;[dimethoxyphosphorylmethyl(hydroxymethyl)phosphoryl]methanol;1-[(3R,4R,5S)-6-(hydroxymethyl)-4-methoxy-5-methyloxan-3-yl]-5-methylpyrimidine-2,4-dione;2-methylpropan-2-olate;tritiooxymethane
SMILESCC(C)(C)[O-].COP(=O)(CP(=O)(CO)CO)OC.CO[C@@H]1[C@H](C)C(/C=C/P(=O)(CO)CO)OC[C@H]1n1cc(C)c(=O)[nH]c1=O.CO[C@@H]1[C@H](C)C(CO)OC[C@H]1n1cc(C)c(=O)[nH]c1=O.[2H]CC1OC[C@@H](n2cc(C)c(=O)[nH]c2=O)[C@H](OC)[C@@H]1O.[3H]OC.[C-]#[N+]CCOP(O[C@@H]1C(/C=C/P(=O)(CO)CO)OCC(n2cc(C)c(=O)[nH]c2=O)[C@@H]1OC)N(C(C)C)C(C)C.[K+]
InChIInChI=1S/C24H40N4O9P2.C16H25N2O7P.C13H20N2O5.C12H18N2O5.C5H14O6P2.C4H9O.CH4O.K/c1-16(2)28(17(3)4)38(36-10-9-25-6)37-22-20(8-11-39(33,14-29)15-30)35-13-19(21(22)34-7)27-12-18(5)23(31)26-24(27)32;1-10-6-18(16(22)17-15(10)21)12-7-25-13(11(2)14(12)24-3)4-5-26(23,8-19)9-20;1-7-4-15(13(18)14-12(7)17)9-6-20-10(5-16)8(2)11(9)19-3;1-6-4-14(12(17)13-11(6)16)8-5-19-7(2)9(15)10(8)18-3;1-10-13(9,11-2)5-12(8,3-6)4-7;1-4(2,3)5;1-2;/h8,11-12,16-17,19-22,29-30H,9-10,13-15H2,1-5,7H3,(H,26,31,32);4-6,11-14,19-20H,7-9H2,1-3H3,(H,17,21,22);4,8-11,16H,5-6H2,1-3H3,(H,14,17,18);4,7-10,15H,5H2,1-3H3,(H,13,16,17);6-7H,3-5H2,1-2H3;1-3H3;2H,1H3;/q;;;;;-1;;+1/b11-8+;5-4+;;;;;;/t19?,20?,21-,22+,38?;11-,12-,13?,14-;8-,9-,10?,11-;7?,8-,9-,10+;;;;/m0111..../s1/i;;;2D;;;2T;
InChIKeyUYXBPYUIYBHZQI-KZHOPEKGSA-N
MW1912.88 g/mol
LogP-1.49
Rot. Bonds32

About potassium;1-[(3R,4S,5R)-6-[(E)-2-[bis(hydroxymethyl)phosphoryl]ethenyl]-5-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-4-methoxyoxan-3-yl]-5-methylpyrimidine-2,4-dione;1-[(3R,4R,5R)-6-[(E)-2-[bis(hydroxymethyl)phosphoryl]ethenyl]-4-methoxy-5-methyloxan-3-yl]-5-methylpyrimidine-2,4-dione;1-[(3R,4S,5R)-6-(deuteriomethyl)-5-hydroxy-4-methoxyoxan-3-yl]-5-methylpyrimidine-2,4-dione;[dimethoxyphosphorylmethyl(hydroxymethyl)phosphoryl]methanol;1-[(3R,4R,5S)-6-(hydroxymethyl)-4-methoxy-5-methyloxan-3-yl]-5-methylpyrimidine-2,4-dione;2-methylpropan-2-olate;tritiooxymethane

potassium;1-[(3R,4S,5R)-6-[(E)-2-[bis(hydroxymethyl)phosphoryl]ethenyl]-5-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-4-methoxyoxan-3-yl]-5-methylpyrimidine-2,4-dione;1-[(3R,4R,5R)-6-[(E)-2-[bis(hydroxymethyl)phosphoryl]ethenyl]-4-methoxy-5-methyloxan-3-yl]-5-methylpyrimidine-2,4-dione;1-[(3R,4S,5R)-6-(deuteriomethyl)-5-hydroxy-4-methoxyoxan-3-yl]-5-methylpyrimidine-2,4-dione;[dimethoxyphosphorylmethyl(hydroxymethyl)phosphoryl]methanol;1-[(3R,4R,5S)-6-(hydroxymethyl)-4-methoxy-5-methyloxan-3-yl]-5-methylpyrimidine-2,4-dione;2-methylpropan-2-olate;tritiooxymethane (PubChem CID 161232232) has the molecular formula C75H130KN10O34P5 and a molecular weight of 1912.88 g/mol. Its IUPAC name is potassium;1-[(3R,4S,5R)-6-[(E)-2-[bis(hydroxymethyl)phosphoryl]ethenyl]-5-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-4-methoxyoxan-3-yl]-5-methylpyrimidine-2,4-dione;1-[(3R,4R,5R)-6-[(E)-2-[bis(hydroxymethyl)phosphoryl]ethenyl]-4-methoxy-5-methyloxan-3-yl]-5-methylpyrimidine-2,4-dione;1-[(3R,4S,5R)-6-(deuteriomethyl)-5-hydroxy-4-methoxyoxan-3-yl]-5-methylpyrimidine-2,4-dione;[dimethoxyphosphorylmethyl(hydroxymethyl)phosphoryl]methanol;1-[(3R,4R,5S)-6-(hydroxymethyl)-4-methoxy-5-methyloxan-3-yl]-5-methylpyrimidine-2,4-dione;2-methylpropan-2-olate;tritiooxymethane.

Molecular Properties

Compound Namepotassium;1-[(3R,4S,5R)-6-[(E)-2-[bis(hydroxymethyl)phosphoryl]ethenyl]-5-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-4-methoxyoxan-3-yl]-5-methylpyrimidine-2,4-dione;1-[(3R,4R,5R)-6-[(E)-2-[bis(hydroxymethyl)phosphoryl]ethenyl]-4-methoxy-5-methyloxan-3-yl]-5-methylpyrimidine-2,4-dione;1-[(3R,4S,5R)-6-(deuteriomethyl)-5-hydroxy-4-methoxyoxan-3-yl]-5-methylpyrimidine-2,4-dione;[dimethoxyphosphorylmethyl(hydroxymethyl)phosphoryl]methanol;1-[(3R,4R,5S)-6-(hydroxymethyl)-4-methoxy-5-methyloxan-3-yl]-5-methylpyrimidine-2,4-dione;2-methylpropan-2-olate;tritiooxymethane
PubChem CID161232232
Molecular FormulaC75H130KN10O34P5
Molecular Weight1912.88 g/mol
Exact Mass1911.72
IUPAC Namepotassium;1-[(3R,4S,5R)-6-[(E)-2-[bis(hydroxymethyl)phosphoryl]ethenyl]-5-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-4-methoxyoxan-3-yl]-5-methylpyrimidine-2,4-dione;1-[(3R,4R,5R)-6-[(E)-2-[bis(hydroxymethyl)phosphoryl]ethenyl]-4-methoxy-5-methyloxan-3-yl]-5-methylpyrimidine-2,4-dione;1-[(3R,4S,5R)-6-(deuteriomethyl)-5-hydroxy-4-methoxyoxan-3-yl]-5-methylpyrimidine-2,4-dione;[dimethoxyphosphorylmethyl(hydroxymethyl)phosphoryl]methanol;1-[(3R,4R,5S)-6-(hydroxymethyl)-4-methoxy-5-methyloxan-3-yl]-5-methylpyrimidine-2,4-dione;2-methylpropan-2-olate;tritiooxymethane
SMILESCC(C)(C)[O-].COP(=O)(CP(=O)(CO)CO)OC.CO[C@@H]1[C@H](C)C(/C=C/P(=O)(CO)CO)OC[C@H]1n1cc(C)c(=O)[nH]c1=O.CO[C@@H]1[C@H](C)C(CO)OC[C@H]1n1cc(C)c(=O)[nH]c1=O.[2H]CC1OC[C@@H](n2cc(C)c(=O)[nH]c2=O)[C@H](OC)[C@@H]1O.[3H]OC.[C-]#[N+]CCOP(O[C@@H]1C(/C=C/P(=O)(CO)CO)OCC(n2cc(C)c(=O)[nH]c2=O)[C@@H]1OC)N(C(C)C)C(C)C.[K+]
InChIInChI=1S/C24H40N4O9P2.C16H25N2O7P.C13H20N2O5.C12H18N2O5.C5H14O6P2.C4H9O.CH4O.K/c1-16(2)28(17(3)4)38(36-10-9-25-6)37-22-20(8-11-39(33,14-29)15-30)35-13-19(21(22)34-7)27-12-18(5)23(31)26-24(27)32;1-10-6-18(16(22)17-15(10)21)12-7-25-13(11(2)14(12)24-3)4-5-26(23,8-19)9-20;1-7-4-15(13(18)14-12(7)17)9-6-20-10(5-16)8(2)11(9)19-3;1-6-4-14(12(17)13-11(6)16)8-5-19-7(2)9(15)10(8)18-3;1-10-13(9,11-2)5-12(8,3-6)4-7;1-4(2,3)5;1-2;/h8,11-12,16-17,19-22,29-30H,9-10,13-15H2,1-5,7H3,(H,26,31,32);4-6,11-14,19-20H,7-9H2,1-3H3,(H,17,21,22);4,8-11,16H,5-6H2,1-3H3,(H,14,17,18);4,7-10,15H,5H2,1-3H3,(H,13,16,17);6-7H,3-5H2,1-2H3;1-3H3;2H,1H3;/q;;;;;-1;;+1/b11-8+;5-4+;;;;;;/t19?,20?,21-,22+,38?;11-,12-,13?,14-;8-,9-,10?,11-;7?,8-,9-,10+;;;;/m0111..../s1/i;;;2D;;;2T;
InChIKeyUYXBPYUIYBHZQI-KZHOPEKGSA-N
XLogP-1.49
TPSA611.21 Ų
H-Bond Donors13
H-Bond Acceptors39
Rotatable Bonds32
Heavy Atoms125
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001912.88
LogP ≤ 5-1.49
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1039

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'}

Analyze potassium;1-[(3R,4S,5R)-6-[(E)-2-[bis(hydroxymethyl)phosphoryl]ethenyl]-5-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-4-methoxyoxan-3-yl]-5-methylpyrimidine-2,4-dione;1-[(3R,4R,5R)-6-[(E)-2-[bis(hydroxymethyl)phosphoryl]ethenyl]-4-methoxy-5-methyloxan-3-yl]-5-methylpyrimidine-2,4-dione;1-[(3R,4S,5R)-6-(deuteriomethyl)-5-hydroxy-4-methoxyoxan-3-yl]-5-methylpyrimidine-2,4-dione;[dimethoxyphosphorylmethyl(hydroxymethyl)phosphoryl]methanol;1-[(3R,4R,5S)-6-(hydroxymethyl)-4-methoxy-5-methyloxan-3-yl]-5-methylpyrimidine-2,4-dione;2-methylpropan-2-olate;tritiooxymethane with MolForge

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Launch Full Analysis

Related Compounds

dimethoxyphosphoryl(dimethylphosphoryl)methane;1-[(2R,3R,4R,5R)-5-[(E)-2-dimethylphosphorylethenyl]-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-3-(2-methoxyethoxy)oxolan-2-yl]-5-methylpyrimidine-2,4-dione;1-[(2R,3R,4R,5R)-5-[(E)-2-dimethylphosphorylethenyl]-4-hydroxy-3-(2-methoxyethoxy)oxolan-2-yl]-5-methylpyrimidine-2,4-dione;1-[(2R,3R,4R,5S)-5-[(E)-2-dimethylphosphorylethenyl]-3-(2-methoxyethoxy)-4-methyloxolan-2-yl]-5-methylpyrimidine-2,4-dione;1-[(2R,3R,4R,5S)-5-(hydroxymethyl)-3-(2-methoxyethoxy)-4-methyloxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 161431083
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,3R,4R,5R)-5-[2-bis(2-chlorophenoxy)phosphorylethyl]-3-methoxy-4-methyloxolan-2-yl]-5-methylpyrimidine-2,4-dione;1-[(2R,3R,4R,5R)-5-[2-[(2-chlorophenoxy)-[(2R,3R,4R,5R)-2-(deuteriomethyl)-4-methoxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphoryl]ethyl]-3-methoxy-4-methyloxolan-2-yl]-5-methylpyrimidine-2,4-dione;1-[(2R,3R,4R,5R)-4-[(2-chlorophenoxy)-[2-[(2R,3R,4R,5R)-3-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-4-methoxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]ethyl]phosphoryl]oxy-5-(deuteriomethyl)-3-methoxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione;(2-chlorophenoxy)-[2-[(2R,3R,4R,5R)-4-methoxy-3-methyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]ethyl]phosphinic acid;1-[(2R,3R,4R,5R)-5-(deuteriomethyl)-4-hydroxy-3-methoxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione;tris(tritiooxymethane)
CID 157394802
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
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-[(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-[(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
2-[(2R,3R,4R,5R)-5-[(1R)-1-deuterioethyl]-4-hydroxy-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-N-methylacetamide;2-[(2R,3R,4R,5R)-5-[(1S)-1-[deuterio(tritio)methoxy]ethyl]-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-N-methylacetamide;2-[(2R,3R,4R,5S)-5-[(1S)-1-hydroxyethyl]-4-methyl-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-N-methylacetamide;methane;[(1S)-1-[(2S,3R,4R,5R)-3-methyl-4-[2-(methylamino)-2-oxoethoxy]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]ethyl] 4-nitrobenzoate;tritiooxymethane
CID 160654651
2-[(2S,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]propan-2-yl [(2S,3R,5R)-2-[2-[[(2R,3R,5R)-2-ethyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphoryl]oxypropan-2-yl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 2-isocyanoethyl phosphate;2-[(2S,3R,5R)-3-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]propan-2-yl [(2S,3R,5R)-2-[2-[[(2R,3R,5R)-2-ethyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphoryl]oxypropan-2-yl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 2-isocyanoethyl phosphate;[(2R,3R,5R)-2-ethyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 2-[(2S,3R,5R)-3-[2-[(2S,3R,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]propan-2-yloxy-(2-isocyanoethoxy)phosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]propan-2-yl 2-isocyanoethyl phosphate
CID 165085773
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
2-[(2R,3R,4S,5R)-2-(deuteriomethyl)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxan-4-yl]oxy-N-methylacetamide
CID 58061987

Frequently Asked Questions

What is the IUPAC name of potassium;1-[(3R,4S,5R)-6-[(E)-2-[bis(hydroxymethyl)phosphoryl]ethenyl]-5-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-4-methoxyoxan-3-yl]-5-methylpyrimidine-2,4-dione;1-[(3R,4R,5R)-6-[(E)-2-[bis(hydroxymethyl)phosphoryl]ethenyl]-4-methoxy-5-methyloxan-3-yl]-5-methylpyrimidine-2,4-dione;1-[(3R,4S,5R)-6-(deuteriomethyl)-5-hydroxy-4-methoxyoxan-3-yl]-5-methylpyrimidine-2,4-dione;[dimethoxyphosphorylmethyl(hydroxymethyl)phosphoryl]methanol;1-[(3R,4R,5S)-6-(hydroxymethyl)-4-methoxy-5-methyloxan-3-yl]-5-methylpyrimidine-2,4-dione;2-methylpropan-2-olate;tritiooxymethane?
The IUPAC name of potassium;1-[(3R,4S,5R)-6-[(E)-2-[bis(hydroxymethyl)phosphoryl]ethenyl]-5-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-4-methoxyoxan-3-yl]-5-methylpyrimidine-2,4-dione;1-[(3R,4R,5R)-6-[(E)-2-[bis(hydroxymethyl)phosphoryl]ethenyl]-4-methoxy-5-methyloxan-3-yl]-5-methylpyrimidine-2,4-dione;1-[(3R,4S,5R)-6-(deuteriomethyl)-5-hydroxy-4-methoxyoxan-3-yl]-5-methylpyrimidine-2,4-dione;[dimethoxyphosphorylmethyl(hydroxymethyl)phosphoryl]methanol;1-[(3R,4R,5S)-6-(hydroxymethyl)-4-methoxy-5-methyloxan-3-yl]-5-methylpyrimidine-2,4-dione;2-methylpropan-2-olate;tritiooxymethane (CID 161232232) is potassium;1-[(3R,4S,5R)-6-[(E)-2-[bis(hydroxymethyl)phosphoryl]ethenyl]-5-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-4-methoxyoxan-3-yl]-5-methylpyrimidine-2,4-dione;1-[(3R,4R,5R)-6-[(E)-2-[bis(hydroxymethyl)phosphoryl]ethenyl]-4-methoxy-5-methyloxan-3-yl]-5-methylpyrimidine-2,4-dione;1-[(3R,4S,5R)-6-(deuteriomethyl)-5-hydroxy-4-methoxyoxan-3-yl]-5-methylpyrimidine-2,4-dione;[dimethoxyphosphorylmethyl(hydroxymethyl)phosphoryl]methanol;1-[(3R,4R,5S)-6-(hydroxymethyl)-4-methoxy-5-methyloxan-3-yl]-5-methylpyrimidine-2,4-dione;2-methylpropan-2-olate;tritiooxymethane.
What is the SMILES notation for potassium;1-[(3R,4S,5R)-6-[(E)-2-[bis(hydroxymethyl)phosphoryl]ethenyl]-5-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-4-methoxyoxan-3-yl]-5-methylpyrimidine-2,4-dione;1-[(3R,4R,5R)-6-[(E)-2-[bis(hydroxymethyl)phosphoryl]ethenyl]-4-methoxy-5-methyloxan-3-yl]-5-methylpyrimidine-2,4-dione;1-[(3R,4S,5R)-6-(deuteriomethyl)-5-hydroxy-4-methoxyoxan-3-yl]-5-methylpyrimidine-2,4-dione;[dimethoxyphosphorylmethyl(hydroxymethyl)phosphoryl]methanol;1-[(3R,4R,5S)-6-(hydroxymethyl)-4-methoxy-5-methyloxan-3-yl]-5-methylpyrimidine-2,4-dione;2-methylpropan-2-olate;tritiooxymethane?
The canonical SMILES for potassium;1-[(3R,4S,5R)-6-[(E)-2-[bis(hydroxymethyl)phosphoryl]ethenyl]-5-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-4-methoxyoxan-3-yl]-5-methylpyrimidine-2,4-dione;1-[(3R,4R,5R)-6-[(E)-2-[bis(hydroxymethyl)phosphoryl]ethenyl]-4-methoxy-5-methyloxan-3-yl]-5-methylpyrimidine-2,4-dione;1-[(3R,4S,5R)-6-(deuteriomethyl)-5-hydroxy-4-methoxyoxan-3-yl]-5-methylpyrimidine-2,4-dione;[dimethoxyphosphorylmethyl(hydroxymethyl)phosphoryl]methanol;1-[(3R,4R,5S)-6-(hydroxymethyl)-4-methoxy-5-methyloxan-3-yl]-5-methylpyrimidine-2,4-dione;2-methylpropan-2-olate;tritiooxymethane is CC(C)(C)[O-].COP(=O)(CP(=O)(CO)CO)OC.CO[C@@H]1[C@H](C)C(/C=C/P(=O)(CO)CO)OC[C@H]1n1cc(C)c(=O)[nH]c1=O.CO[C@@H]1[C@H](C)C(CO)OC[C@H]1n1cc(C)c(=O)[nH]c1=O.[2H]CC1OC[C@@H](n2cc(C)c(=O)[nH]c2=O)[C@H](OC)[C@@H]1O.[3H]OC.[C-]#[N+]CCOP(O[C@@H]1C(/C=C/P(=O)(CO)CO)OCC(n2cc(C)c(=O)[nH]c2=O)[C@@H]1OC)N(C(C)C)C(C)C.[K+].
What is the InChIKey of potassium;1-[(3R,4S,5R)-6-[(E)-2-[bis(hydroxymethyl)phosphoryl]ethenyl]-5-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-4-methoxyoxan-3-yl]-5-methylpyrimidine-2,4-dione;1-[(3R,4R,5R)-6-[(E)-2-[bis(hydroxymethyl)phosphoryl]ethenyl]-4-methoxy-5-methyloxan-3-yl]-5-methylpyrimidine-2,4-dione;1-[(3R,4S,5R)-6-(deuteriomethyl)-5-hydroxy-4-methoxyoxan-3-yl]-5-methylpyrimidine-2,4-dione;[dimethoxyphosphorylmethyl(hydroxymethyl)phosphoryl]methanol;1-[(3R,4R,5S)-6-(hydroxymethyl)-4-methoxy-5-methyloxan-3-yl]-5-methylpyrimidine-2,4-dione;2-methylpropan-2-olate;tritiooxymethane?
The InChIKey is UYXBPYUIYBHZQI-KZHOPEKGSA-N. The full InChI is InChI=1S/C24H40N4O9P2.C16H25N2O7P.C13H20N2O5.C12H18N2O5.C5H14O6P2.C4H9O.CH4O.K/c1-16(2)28(17(3)4)38(36-10-9-25-6)37-22-20(8-11-39(33,14-29)15-30)35-13-19(21(22)34-7)27-12-18(5)23(31)26-24(27)32;1-10-6-18(16(22)17-15(10)21)12-7-25-13(11(2)14(12)24-3)4-5-26(23,8-19)9-20;1-7-4-15(13(18)14-12(7)17)9-6-20-10(5-16)8(2)11(9)19-3;1-6-4-14(12(17)13-11(6)16)8-5-19-7(2)9(15)10(8)18-3;1-10-13(9,11-2)5-12(8,3-6)4-7;1-4(2,3)5;1-2;/h8,11-12,16-17,19-22,29-30H,9-10,13-15H2,1-5,7H3,(H,26,31,32);4-6,11-14,19-20H,7-9H2,1-3H3,(H,17,21,22);4,8-11,16H,5-6H2,1-3H3,(H,14,17,18);4,7-10,15H,5H2,1-3H3,(H,13,16,17);6-7H,3-5H2,1-2H3;1-3H3;2H,1H3;/q;;;;;-1;;+1/b11-8+;5-4+;;;;;;/t19?,20?,21-,22+,38?;11-,12-,13?,14-;8-,9-,10?,11-;7?,8-,9-,10+;;;;/m0111..../s1/i;;;2D;;;2T;.
What are the key properties of potassium;1-[(3R,4S,5R)-6-[(E)-2-[bis(hydroxymethyl)phosphoryl]ethenyl]-5-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-4-methoxyoxan-3-yl]-5-methylpyrimidine-2,4-dione;1-[(3R,4R,5R)-6-[(E)-2-[bis(hydroxymethyl)phosphoryl]ethenyl]-4-methoxy-5-methyloxan-3-yl]-5-methylpyrimidine-2,4-dione;1-[(3R,4S,5R)-6-(deuteriomethyl)-5-hydroxy-4-methoxyoxan-3-yl]-5-methylpyrimidine-2,4-dione;[dimethoxyphosphorylmethyl(hydroxymethyl)phosphoryl]methanol;1-[(3R,4R,5S)-6-(hydroxymethyl)-4-methoxy-5-methyloxan-3-yl]-5-methylpyrimidine-2,4-dione;2-methylpropan-2-olate;tritiooxymethane?
potassium;1-[(3R,4S,5R)-6-[(E)-2-[bis(hydroxymethyl)phosphoryl]ethenyl]-5-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-4-methoxyoxan-3-yl]-5-methylpyrimidine-2,4-dione;1-[(3R,4R,5R)-6-[(E)-2-[bis(hydroxymethyl)phosphoryl]ethenyl]-4-methoxy-5-methyloxan-3-yl]-5-methylpyrimidine-2,4-dione;1-[(3R,4S,5R)-6-(deuteriomethyl)-5-hydroxy-4-methoxyoxan-3-yl]-5-methylpyrimidine-2,4-dione;[dimethoxyphosphorylmethyl(hydroxymethyl)phosphoryl]methanol;1-[(3R,4R,5S)-6-(hydroxymethyl)-4-methoxy-5-methyloxan-3-yl]-5-methylpyrimidine-2,4-dione;2-methylpropan-2-olate;tritiooxymethane has a molecular weight of 1912.88 g/mol, XLogP of -1.49, 32 rotatable bonds, 13 hydrogen bond donors, and 39 hydrogen bond acceptors.
Where does this data come from?
All data for potassium;1-[(3R,4S,5R)-6-[(E)-2-[bis(hydroxymethyl)phosphoryl]ethenyl]-5-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-4-methoxyoxan-3-yl]-5-methylpyrimidine-2,4-dione;1-[(3R,4R,5R)-6-[(E)-2-[bis(hydroxymethyl)phosphoryl]ethenyl]-4-methoxy-5-methyloxan-3-yl]-5-methylpyrimidine-2,4-dione;1-[(3R,4S,5R)-6-(deuteriomethyl)-5-hydroxy-4-methoxyoxan-3-yl]-5-methylpyrimidine-2,4-dione;[dimethoxyphosphorylmethyl(hydroxymethyl)phosphoryl]methanol;1-[(3R,4R,5S)-6-(hydroxymethyl)-4-methoxy-5-methyloxan-3-yl]-5-methylpyrimidine-2,4-dione;2-methylpropan-2-olate;tritiooxymethane is sourced from PubChem (CID 161232232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).