[(1S,3R,7R)-3-[5-(3-aminoprop-1-ynyl)-2,4-dioxopyrimidin-1-yl]-1-(methoxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-methylphosphinic acid;[(1S,3R,7R)-3-(5-ethynyl-2,4-dioxopyrimidin-1-yl)-1-(methoxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-methylphosphinic acid;[(1S,3R,7R)-3-[5-(3-hydroxyprop-1-ynyl)-2,4-dioxopyrimidin-1-yl]-1-(methoxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-methylphosphinic acid;[(1S,3R,7R)-1-(methoxymethyl)-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-methylphosphinic acid;[(2R,3R,5R)-2-(methoxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-methylphosphinic acid;[(1S,3R,7R)-1-(methoxymethyl)-3-[5-[3-(octadecanoylamino)prop-1-ynyl]-2,4-dioxopyrimidin-1-yl]-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-methylphosphinic acid

C102H148N14O49P6 — CID 159027089

IUPAC[(1S,3R,7R)-3-[5-(3-aminoprop-1-ynyl)-2,4-dioxopyrimidin-1-yl]-1-(methoxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-methylphosphinic acid;[(1S,3R,7R)-3-(5-ethynyl-2,4-dioxopyrimidin-1-yl)-1-(methoxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-methylphosphinic acid;[(1S,3R,7R)-3-[5-(3-hydroxyprop-1-ynyl)-2,4-dioxopyrimidin-1-yl]-1-(methoxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-methylphosphinic acid;[(1S,3R,7R)-1-(methoxymethyl)-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-methylphosphinic acid;[(2R,3R,5R)-2-(methoxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-methylphosphinic acid;[(1S,3R,7R)-1-(methoxymethyl)-3-[5-[3-(octadecanoylamino)prop-1-ynyl]-2,4-dioxopyrimidin-1-yl]-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-methylphosphinic acid
SMILESC#Cc1cn([C@@H]2O[C@@]3(COC)COC2[C@H]3OP(C)(=O)O)c(=O)[nH]c1=O.CCCCCCCCCCCCCCCCCC(=O)NCC#Cc1cn([C@@H]2O[C@@]3(COC)COC2[C@H]3OP(C)(=O)O)c(=O)[nH]c1=O.COC[C@@]12COC([C@H](n3cc(C#CCN)c(=O)[nH]c3=O)O1)[C@H]2OP(C)(=O)O.COC[C@@]12COC([C@H](n3cc(C#CCO)c(=O)[nH]c3=O)O1)[C@H]2OP(C)(=O)O.COC[C@@]12COC([C@H](n3cc(C)c(=O)[nH]c3=O)O1)[C@H]2OP(C)(=O)O.COC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@H]1OP(C)(=O)O
InChIInChI=1S/C33H54N3O9P.C15H20N3O8P.C15H19N2O9P.C14H17N2O8P.C13H19N2O8P.C12H19N2O7P/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-27(37)34-22-19-20-26-23-36(32(39)35-30(26)38)31-28-29(45-46(3,40)41)33(44-31,24-42-2)25-43-28;1-23-7-15-8-24-10(11(15)26-27(2,21)22)13(25-15)18-6-9(4-3-5-16)12(19)17-14(18)20;1-23-7-15-8-24-10(11(15)26-27(2,21)22)13(25-15)17-6-9(4-3-5-18)12(19)16-14(17)20;1-4-8-5-16(13(18)15-11(8)17)12-9-10(24-25(3,19)20)14(23-12,6-21-2)7-22-9;1-7-4-15(12(17)14-10(7)16)11-8-9(23-24(3,18)19)13(22-11,5-20-2)6-21-8;1-7-5-14(12(16)13-11(7)15)10-4-8(21-22(3,17)18)9(20-10)6-19-2/h23,28-29,31H,4-18,21-22,24-25H2,1-3H3,(H,34,37)(H,40,41)(H,35,38,39);6,10-11,13H,5,7-8,16H2,1-2H3,(H,21,22)(H,17,19,20);6,10-11,13,18H,5,7-8H2,1-2H3,(H,21,22)(H,16,19,20);1,5,9-10,12H,6-7H2,2-3H3,(H,19,20)(H,15,17,18);4,8-9,11H,5-6H2,1-3H3,(H,18,19)(H,14,16,17);5,8-10H,4,6H2,1-3H3,(H,17,18)(H,13,15,16)/t28?,29-,31-,33+;2*10?,11-,13-,15+;9?,10-,12-,14+;8?,9-,11-,13+;8-,9-,10-/m111111/s1
InChIKeyJUKJTZYGYUNAAZ-TYNZIBNDSA-N
MW2540.20 g/mol
LogP-0.10
Rot. Bonds47

About [(1S,3R,7R)-3-[5-(3-aminoprop-1-ynyl)-2,4-dioxopyrimidin-1-yl]-1-(methoxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-methylphosphinic acid;[(1S,3R,7R)-3-(5-ethynyl-2,4-dioxopyrimidin-1-yl)-1-(methoxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-methylphosphinic acid;[(1S,3R,7R)-3-[5-(3-hydroxyprop-1-ynyl)-2,4-dioxopyrimidin-1-yl]-1-(methoxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-methylphosphinic acid;[(1S,3R,7R)-1-(methoxymethyl)-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-methylphosphinic acid;[(2R,3R,5R)-2-(methoxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-methylphosphinic acid;[(1S,3R,7R)-1-(methoxymethyl)-3-[5-[3-(octadecanoylamino)prop-1-ynyl]-2,4-dioxopyrimidin-1-yl]-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-methylphosphinic acid

[(1S,3R,7R)-3-[5-(3-aminoprop-1-ynyl)-2,4-dioxopyrimidin-1-yl]-1-(methoxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-methylphosphinic acid;[(1S,3R,7R)-3-(5-ethynyl-2,4-dioxopyrimidin-1-yl)-1-(methoxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-methylphosphinic acid;[(1S,3R,7R)-3-[5-(3-hydroxyprop-1-ynyl)-2,4-dioxopyrimidin-1-yl]-1-(methoxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-methylphosphinic acid;[(1S,3R,7R)-1-(methoxymethyl)-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-methylphosphinic acid;[(2R,3R,5R)-2-(methoxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-methylphosphinic acid;[(1S,3R,7R)-1-(methoxymethyl)-3-[5-[3-(octadecanoylamino)prop-1-ynyl]-2,4-dioxopyrimidin-1-yl]-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-methylphosphinic acid (PubChem CID 159027089) has the molecular formula C102H148N14O49P6 and a molecular weight of 2540.20 g/mol. Its IUPAC name is [(1S,3R,7R)-3-[5-(3-aminoprop-1-ynyl)-2,4-dioxopyrimidin-1-yl]-1-(methoxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-methylphosphinic acid;[(1S,3R,7R)-3-(5-ethynyl-2,4-dioxopyrimidin-1-yl)-1-(methoxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-methylphosphinic acid;[(1S,3R,7R)-3-[5-(3-hydroxyprop-1-ynyl)-2,4-dioxopyrimidin-1-yl]-1-(methoxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-methylphosphinic acid;[(1S,3R,7R)-1-(methoxymethyl)-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-methylphosphinic acid;[(2R,3R,5R)-2-(methoxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-methylphosphinic acid;[(1S,3R,7R)-1-(methoxymethyl)-3-[5-[3-(octadecanoylamino)prop-1-ynyl]-2,4-dioxopyrimidin-1-yl]-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-methylphosphinic acid.

Molecular Properties

Compound Name[(1S,3R,7R)-3-[5-(3-aminoprop-1-ynyl)-2,4-dioxopyrimidin-1-yl]-1-(methoxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-methylphosphinic acid;[(1S,3R,7R)-3-(5-ethynyl-2,4-dioxopyrimidin-1-yl)-1-(methoxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-methylphosphinic acid;[(1S,3R,7R)-3-[5-(3-hydroxyprop-1-ynyl)-2,4-dioxopyrimidin-1-yl]-1-(methoxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-methylphosphinic acid;[(1S,3R,7R)-1-(methoxymethyl)-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-methylphosphinic acid;[(2R,3R,5R)-2-(methoxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-methylphosphinic acid;[(1S,3R,7R)-1-(methoxymethyl)-3-[5-[3-(octadecanoylamino)prop-1-ynyl]-2,4-dioxopyrimidin-1-yl]-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-methylphosphinic acid
PubChem CID159027089
Molecular FormulaC102H148N14O49P6
Molecular Weight2540.20 g/mol
Exact Mass2538.79
IUPAC Name[(1S,3R,7R)-3-[5-(3-aminoprop-1-ynyl)-2,4-dioxopyrimidin-1-yl]-1-(methoxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-methylphosphinic acid;[(1S,3R,7R)-3-(5-ethynyl-2,4-dioxopyrimidin-1-yl)-1-(methoxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-methylphosphinic acid;[(1S,3R,7R)-3-[5-(3-hydroxyprop-1-ynyl)-2,4-dioxopyrimidin-1-yl]-1-(methoxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-methylphosphinic acid;[(1S,3R,7R)-1-(methoxymethyl)-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-methylphosphinic acid;[(2R,3R,5R)-2-(methoxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-methylphosphinic acid;[(1S,3R,7R)-1-(methoxymethyl)-3-[5-[3-(octadecanoylamino)prop-1-ynyl]-2,4-dioxopyrimidin-1-yl]-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-methylphosphinic acid
SMILESC#Cc1cn([C@@H]2O[C@@]3(COC)COC2[C@H]3OP(C)(=O)O)c(=O)[nH]c1=O.CCCCCCCCCCCCCCCCCC(=O)NCC#Cc1cn([C@@H]2O[C@@]3(COC)COC2[C@H]3OP(C)(=O)O)c(=O)[nH]c1=O.COC[C@@]12COC([C@H](n3cc(C#CCN)c(=O)[nH]c3=O)O1)[C@H]2OP(C)(=O)O.COC[C@@]12COC([C@H](n3cc(C#CCO)c(=O)[nH]c3=O)O1)[C@H]2OP(C)(=O)O.COC[C@@]12COC([C@H](n3cc(C)c(=O)[nH]c3=O)O1)[C@H]2OP(C)(=O)O.COC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@H]1OP(C)(=O)O
InChIInChI=1S/C33H54N3O9P.C15H20N3O8P.C15H19N2O9P.C14H17N2O8P.C13H19N2O8P.C12H19N2O7P/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-27(37)34-22-19-20-26-23-36(32(39)35-30(26)38)31-28-29(45-46(3,40)41)33(44-31,24-42-2)25-43-28;1-23-7-15-8-24-10(11(15)26-27(2,21)22)13(25-15)18-6-9(4-3-5-16)12(19)17-14(18)20;1-23-7-15-8-24-10(11(15)26-27(2,21)22)13(25-15)17-6-9(4-3-5-18)12(19)16-14(17)20;1-4-8-5-16(13(18)15-11(8)17)12-9-10(24-25(3,19)20)14(23-12,6-21-2)7-22-9;1-7-4-15(12(17)14-10(7)16)11-8-9(23-24(3,18)19)13(22-11,5-20-2)6-21-8;1-7-5-14(12(16)13-11(7)15)10-4-8(21-22(3,17)18)9(20-10)6-19-2/h23,28-29,31H,4-18,21-22,24-25H2,1-3H3,(H,34,37)(H,40,41)(H,35,38,39);6,10-11,13H,5,7-8,16H2,1-2H3,(H,21,22)(H,17,19,20);6,10-11,13,18H,5,7-8H2,1-2H3,(H,21,22)(H,16,19,20);1,5,9-10,12H,6-7H2,2-3H3,(H,19,20)(H,15,17,18);4,8-9,11H,5-6H2,1-3H3,(H,18,19)(H,14,16,17);5,8-10H,4,6H2,1-3H3,(H,17,18)(H,13,15,16)/t28?,29-,31-,33+;2*10?,11-,13-,15+;9?,10-,12-,14+;8?,9-,11-,13+;8-,9-,10-/m111111/s1
InChIKeyJUKJTZYGYUNAAZ-TYNZIBNDSA-N
XLogP-0.10
TPSA840.60 Ų
H-Bond Donors15
H-Bond Acceptors50
Rotatable Bonds47
Heavy Atoms171
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002540.20
LogP ≤ 5-0.10
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1050

Computed Properties (RDKit)

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

Analyze [(1S,3R,7R)-3-[5-(3-aminoprop-1-ynyl)-2,4-dioxopyrimidin-1-yl]-1-(methoxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-methylphosphinic acid;[(1S,3R,7R)-3-(5-ethynyl-2,4-dioxopyrimidin-1-yl)-1-(methoxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-methylphosphinic acid;[(1S,3R,7R)-3-[5-(3-hydroxyprop-1-ynyl)-2,4-dioxopyrimidin-1-yl]-1-(methoxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-methylphosphinic acid;[(1S,3R,7R)-1-(methoxymethyl)-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-methylphosphinic acid;[(2R,3R,5R)-2-(methoxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-methylphosphinic acid;[(1S,3R,7R)-1-(methoxymethyl)-3-[5-[3-(octadecanoylamino)prop-1-ynyl]-2,4-dioxopyrimidin-1-yl]-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-methylphosphinic acid with MolForge

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Related Compounds

[(1R,3R,7S)-3-[5-[3-(dodecanoylamino)prop-1-ynyl]-2,4-dioxopyrimidin-1-yl]-1-(methoxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-methylphosphinate
CID 140600125
[(1S,3R,7R)-3-[5-(3-acetamidoprop-1-ynyl)-2,4-dioxopyrimidin-1-yl]-1-(methoxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-methylphosphinic acid
CID 159378991
[(1S,3R,7R)-3-[5-(3-aminoprop-1-ynyl)-2,4-dioxopyrimidin-1-yl]-1-(methoxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-methylphosphinic acid;[(1S,3R,7R)-3-[2,4-dioxo-5-(2-trimethylsilylethynyl)pyrimidin-1-yl]-1-(methoxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-methylphosphinic acid;3-[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]-2,4-dioxopyrimidin-5-yl]prop-2-ynyl benzoate;[(1S,3R,7R)-3-(5-ethynyl-2,4-dioxopyrimidin-1-yl)-1-(methoxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-methylphosphinic acid;[(1S,3R,7R)-3-[5-(3-hydroxyprop-1-ynyl)-2,4-dioxopyrimidin-1-yl]-1-(methoxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-methylphosphinic acid;[(1S,3R,7R)-1-(methoxymethyl)-3-[5-[3-(octadecanoylamino)prop-1-ynyl]-2,4-dioxopyrimidin-1-yl]-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-methylphosphinic acid
CID 158339466
5-(3-aminoprop-1-ynyl)-1-[1-(methoxymethyl)-7-[methoxy(methyl)phosphoryl]oxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]pyrimidine-2,4-dione
CID 123503748
[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl [(1S,3R,4R,7S)-1-(hydroxymethyl)-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl] hydrogen phosphate
CID 23729557
[hydroxy-[[(2R,3R,5R)-3-hydroxy-5-[5-[3-[[8-(methylamino)-8-oxooctanoyl]amino]prop-1-ynyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate
CID 140673924
[(1S,3R,7R)-3-[2,4-dioxo-5-(2-perylen-3-ylethynyl)pyrimidin-1-yl]-1-(methoxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-methylphosphinic acid;bis([(1S,3R,7R)-3-[2,4-dioxo-5-[3-(pyrene-1-carbonylamino)prop-1-ynyl]pyrimidin-1-yl]-1-(methoxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-methylphosphinic acid)
CID 159835667
[(1S,3R,7R)-3-[2,4-dioxo-5-(2-pyren-1-ylethynyl)pyrimidin-1-yl]-1-(methoxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-methylphosphinic acid
CID 157309157
[(1S,3R,7S)-1-(hydroxymethyl)-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl] dihydrogen phosphate
CID 102301531
methyl (2S)-2-[[[(2S,3R,5S)-3-hydroxy-5-[5-[3-(octanoylamino)prop-1-ynyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate
CID 78319233
1,3-bis(tetradecanoylamino)propan-2-yl N-[6-[hydroxy-[2-hydroxy-3-[[2-(methoxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-sulfanylphosphoryl]oxypropoxy]phosphinothioyl]oxyhexyl]carbamate
CID 174062748
[(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] octyl hydrogen phosphate
CID 102192256

Frequently Asked Questions

What is the IUPAC name of [(1S,3R,7R)-3-[5-(3-aminoprop-1-ynyl)-2,4-dioxopyrimidin-1-yl]-1-(methoxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-methylphosphinic acid;[(1S,3R,7R)-3-(5-ethynyl-2,4-dioxopyrimidin-1-yl)-1-(methoxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-methylphosphinic acid;[(1S,3R,7R)-3-[5-(3-hydroxyprop-1-ynyl)-2,4-dioxopyrimidin-1-yl]-1-(methoxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-methylphosphinic acid;[(1S,3R,7R)-1-(methoxymethyl)-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-methylphosphinic acid;[(2R,3R,5R)-2-(methoxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-methylphosphinic acid;[(1S,3R,7R)-1-(methoxymethyl)-3-[5-[3-(octadecanoylamino)prop-1-ynyl]-2,4-dioxopyrimidin-1-yl]-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-methylphosphinic acid?
The IUPAC name of [(1S,3R,7R)-3-[5-(3-aminoprop-1-ynyl)-2,4-dioxopyrimidin-1-yl]-1-(methoxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-methylphosphinic acid;[(1S,3R,7R)-3-(5-ethynyl-2,4-dioxopyrimidin-1-yl)-1-(methoxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-methylphosphinic acid;[(1S,3R,7R)-3-[5-(3-hydroxyprop-1-ynyl)-2,4-dioxopyrimidin-1-yl]-1-(methoxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-methylphosphinic acid;[(1S,3R,7R)-1-(methoxymethyl)-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-methylphosphinic acid;[(2R,3R,5R)-2-(methoxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-methylphosphinic acid;[(1S,3R,7R)-1-(methoxymethyl)-3-[5-[3-(octadecanoylamino)prop-1-ynyl]-2,4-dioxopyrimidin-1-yl]-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-methylphosphinic acid (CID 159027089) is [(1S,3R,7R)-3-[5-(3-aminoprop-1-ynyl)-2,4-dioxopyrimidin-1-yl]-1-(methoxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-methylphosphinic acid;[(1S,3R,7R)-3-(5-ethynyl-2,4-dioxopyrimidin-1-yl)-1-(methoxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-methylphosphinic acid;[(1S,3R,7R)-3-[5-(3-hydroxyprop-1-ynyl)-2,4-dioxopyrimidin-1-yl]-1-(methoxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-methylphosphinic acid;[(1S,3R,7R)-1-(methoxymethyl)-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-methylphosphinic acid;[(2R,3R,5R)-2-(methoxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-methylphosphinic acid;[(1S,3R,7R)-1-(methoxymethyl)-3-[5-[3-(octadecanoylamino)prop-1-ynyl]-2,4-dioxopyrimidin-1-yl]-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-methylphosphinic acid.
What is the SMILES notation for [(1S,3R,7R)-3-[5-(3-aminoprop-1-ynyl)-2,4-dioxopyrimidin-1-yl]-1-(methoxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-methylphosphinic acid;[(1S,3R,7R)-3-(5-ethynyl-2,4-dioxopyrimidin-1-yl)-1-(methoxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-methylphosphinic acid;[(1S,3R,7R)-3-[5-(3-hydroxyprop-1-ynyl)-2,4-dioxopyrimidin-1-yl]-1-(methoxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-methylphosphinic acid;[(1S,3R,7R)-1-(methoxymethyl)-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-methylphosphinic acid;[(2R,3R,5R)-2-(methoxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-methylphosphinic acid;[(1S,3R,7R)-1-(methoxymethyl)-3-[5-[3-(octadecanoylamino)prop-1-ynyl]-2,4-dioxopyrimidin-1-yl]-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-methylphosphinic acid?
The canonical SMILES for [(1S,3R,7R)-3-[5-(3-aminoprop-1-ynyl)-2,4-dioxopyrimidin-1-yl]-1-(methoxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-methylphosphinic acid;[(1S,3R,7R)-3-(5-ethynyl-2,4-dioxopyrimidin-1-yl)-1-(methoxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-methylphosphinic acid;[(1S,3R,7R)-3-[5-(3-hydroxyprop-1-ynyl)-2,4-dioxopyrimidin-1-yl]-1-(methoxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-methylphosphinic acid;[(1S,3R,7R)-1-(methoxymethyl)-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-methylphosphinic acid;[(2R,3R,5R)-2-(methoxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-methylphosphinic acid;[(1S,3R,7R)-1-(methoxymethyl)-3-[5-[3-(octadecanoylamino)prop-1-ynyl]-2,4-dioxopyrimidin-1-yl]-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-methylphosphinic acid is C#Cc1cn([C@@H]2O[C@@]3(COC)COC2[C@H]3OP(C)(=O)O)c(=O)[nH]c1=O.CCCCCCCCCCCCCCCCCC(=O)NCC#Cc1cn([C@@H]2O[C@@]3(COC)COC2[C@H]3OP(C)(=O)O)c(=O)[nH]c1=O.COC[C@@]12COC([C@H](n3cc(C#CCN)c(=O)[nH]c3=O)O1)[C@H]2OP(C)(=O)O.COC[C@@]12COC([C@H](n3cc(C#CCO)c(=O)[nH]c3=O)O1)[C@H]2OP(C)(=O)O.COC[C@@]12COC([C@H](n3cc(C)c(=O)[nH]c3=O)O1)[C@H]2OP(C)(=O)O.COC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@H]1OP(C)(=O)O.
What is the InChIKey of [(1S,3R,7R)-3-[5-(3-aminoprop-1-ynyl)-2,4-dioxopyrimidin-1-yl]-1-(methoxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-methylphosphinic acid;[(1S,3R,7R)-3-(5-ethynyl-2,4-dioxopyrimidin-1-yl)-1-(methoxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-methylphosphinic acid;[(1S,3R,7R)-3-[5-(3-hydroxyprop-1-ynyl)-2,4-dioxopyrimidin-1-yl]-1-(methoxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-methylphosphinic acid;[(1S,3R,7R)-1-(methoxymethyl)-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-methylphosphinic acid;[(2R,3R,5R)-2-(methoxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-methylphosphinic acid;[(1S,3R,7R)-1-(methoxymethyl)-3-[5-[3-(octadecanoylamino)prop-1-ynyl]-2,4-dioxopyrimidin-1-yl]-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-methylphosphinic acid?
The InChIKey is JUKJTZYGYUNAAZ-TYNZIBNDSA-N. The full InChI is InChI=1S/C33H54N3O9P.C15H20N3O8P.C15H19N2O9P.C14H17N2O8P.C13H19N2O8P.C12H19N2O7P/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-27(37)34-22-19-20-26-23-36(32(39)35-30(26)38)31-28-29(45-46(3,40)41)33(44-31,24-42-2)25-43-28;1-23-7-15-8-24-10(11(15)26-27(2,21)22)13(25-15)18-6-9(4-3-5-16)12(19)17-14(18)20;1-23-7-15-8-24-10(11(15)26-27(2,21)22)13(25-15)17-6-9(4-3-5-18)12(19)16-14(17)20;1-4-8-5-16(13(18)15-11(8)17)12-9-10(24-25(3,19)20)14(23-12,6-21-2)7-22-9;1-7-4-15(12(17)14-10(7)16)11-8-9(23-24(3,18)19)13(22-11,5-20-2)6-21-8;1-7-5-14(12(16)13-11(7)15)10-4-8(21-22(3,17)18)9(20-10)6-19-2/h23,28-29,31H,4-18,21-22,24-25H2,1-3H3,(H,34,37)(H,40,41)(H,35,38,39);6,10-11,13H,5,7-8,16H2,1-2H3,(H,21,22)(H,17,19,20);6,10-11,13,18H,5,7-8H2,1-2H3,(H,21,22)(H,16,19,20);1,5,9-10,12H,6-7H2,2-3H3,(H,19,20)(H,15,17,18);4,8-9,11H,5-6H2,1-3H3,(H,18,19)(H,14,16,17);5,8-10H,4,6H2,1-3H3,(H,17,18)(H,13,15,16)/t28?,29-,31-,33+;2*10?,11-,13-,15+;9?,10-,12-,14+;8?,9-,11-,13+;8-,9-,10-/m111111/s1.
What are the key properties of [(1S,3R,7R)-3-[5-(3-aminoprop-1-ynyl)-2,4-dioxopyrimidin-1-yl]-1-(methoxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-methylphosphinic acid;[(1S,3R,7R)-3-(5-ethynyl-2,4-dioxopyrimidin-1-yl)-1-(methoxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-methylphosphinic acid;[(1S,3R,7R)-3-[5-(3-hydroxyprop-1-ynyl)-2,4-dioxopyrimidin-1-yl]-1-(methoxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-methylphosphinic acid;[(1S,3R,7R)-1-(methoxymethyl)-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-methylphosphinic acid;[(2R,3R,5R)-2-(methoxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-methylphosphinic acid;[(1S,3R,7R)-1-(methoxymethyl)-3-[5-[3-(octadecanoylamino)prop-1-ynyl]-2,4-dioxopyrimidin-1-yl]-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-methylphosphinic acid?
[(1S,3R,7R)-3-[5-(3-aminoprop-1-ynyl)-2,4-dioxopyrimidin-1-yl]-1-(methoxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-methylphosphinic acid;[(1S,3R,7R)-3-(5-ethynyl-2,4-dioxopyrimidin-1-yl)-1-(methoxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-methylphosphinic acid;[(1S,3R,7R)-3-[5-(3-hydroxyprop-1-ynyl)-2,4-dioxopyrimidin-1-yl]-1-(methoxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-methylphosphinic acid;[(1S,3R,7R)-1-(methoxymethyl)-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-methylphosphinic acid;[(2R,3R,5R)-2-(methoxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-methylphosphinic acid;[(1S,3R,7R)-1-(methoxymethyl)-3-[5-[3-(octadecanoylamino)prop-1-ynyl]-2,4-dioxopyrimidin-1-yl]-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-methylphosphinic acid has a molecular weight of 2540.20 g/mol, XLogP of -0.10, 47 rotatable bonds, 15 hydrogen bond donors, and 50 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R,7R)-3-[5-(3-aminoprop-1-ynyl)-2,4-dioxopyrimidin-1-yl]-1-(methoxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-methylphosphinic acid;[(1S,3R,7R)-3-(5-ethynyl-2,4-dioxopyrimidin-1-yl)-1-(methoxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-methylphosphinic acid;[(1S,3R,7R)-3-[5-(3-hydroxyprop-1-ynyl)-2,4-dioxopyrimidin-1-yl]-1-(methoxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-methylphosphinic acid;[(1S,3R,7R)-1-(methoxymethyl)-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-methylphosphinic acid;[(2R,3R,5R)-2-(methoxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-methylphosphinic acid;[(1S,3R,7R)-1-(methoxymethyl)-3-[5-[3-(octadecanoylamino)prop-1-ynyl]-2,4-dioxopyrimidin-1-yl]-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-methylphosphinic acid is sourced from PubChem (CID 159027089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).