[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl] [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate;2-bromoacetonitrile;cyanomethyl (2S)-3-(3-iodophenyl)-2-(pent-4-enoylamino)propanoate;(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(3-iodophenyl)propanoic acid;(2S)-3-(3-iodophenyl)-2-(pent-4-enoylamino)propanoic acid;methyl (2S)-2-amino-3-(3-iodophenyl)propanoate;methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(3-iodophenyl)propanoate;methyl (2S)-3-(3-iodophenyl)-2-(pent-4-enoylamino)propanoate;pent-4-enoic acid

C130H141BrI6N16O34P2 — CID 161061106

IUPAC[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl] [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate;2-bromoacetonitrile;cyanomethyl (2S)-3-(3-iodophenyl)-2-(pent-4-enoylamino)propanoate;(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(3-iodophenyl)propanoic acid;(2S)-3-(3-iodophenyl)-2-(pent-4-enoylamino)propanoic acid;methyl (2S)-2-amino-3-(3-iodophenyl)propanoate;methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(3-iodophenyl)propanoate;methyl (2S)-3-(3-iodophenyl)-2-(pent-4-enoylamino)propanoate;pent-4-enoic acid
SMILESC=CCCC(=O)N[C@@H](Cc1cccc(I)c1)C(=O)O.C=CCCC(=O)N[C@@H](Cc1cccc(I)c1)C(=O)OC.C=CCCC(=O)N[C@@H](Cc1cccc(I)c1)C(=O)OCC#N.C=CCCC(=O)O.COC(=O)[C@@H](N)Cc1cccc(I)c1.COC(=O)[C@H](Cc1cccc(I)c1)NC(=O)OCC1c2ccccc2-c2ccccc21.N#CCBr.Nc1ccn([C@H]2C[C@H](OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](COP(=O)(O)O)O2)c(=O)n1.O=C(N[C@@H](Cc1cccc(I)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C25H22INO4.C24H20INO4.C19H26N8O13P2.C16H17IN2O3.C15H18INO3.C14H16INO3.C10H12INO2.C5H8O2.C2H2BrN/c1-30-24(28)23(14-16-7-6-8-17(26)13-16)27-25(29)31-15-22-20-11-4-2-9-18(20)19-10-3-5-12-21(19)22;25-16-7-5-6-15(12-16)13-22(23(27)28)26-24(29)30-14-21-19-10-3-1-8-17(19)18-9-2-4-11-20(18)21;20-11-1-2-26(19(30)25-11)12-3-8(9(38-12)4-36-41(31,32)33)40-42(34,35)37-5-10-14(28)15(29)18(39-10)27-7-24-13-16(21)22-6-23-17(13)27;1-2-3-7-15(20)19-14(16(21)22-9-8-18)11-12-5-4-6-13(17)10-12;1-3-4-8-14(18)17-13(15(19)20-2)10-11-6-5-7-12(16)9-11;1-2-3-7-13(17)16-12(14(18)19)9-10-5-4-6-11(15)8-10;1-14-10(13)9(12)6-7-3-2-4-8(11)5-7;1-2-3-4-5(6)7;3-1-2-4/h2-13,22-23H,14-15H2,1H3,(H,27,29);1-12,21-22H,13-14H2,(H,26,29)(H,27,28);1-2,6-10,12,14-15,18,28-29H,3-5H2,(H,34,35)(H2,20,25,30)(H2,21,22,23)(H2,31,32,33);2,4-6,10,14H,1,3,7,9,11H2,(H,19,20);3,5-7,9,13H,1,4,8,10H2,2H3,(H,17,18);2,4-6,8,12H,1,3,7,9H2,(H,16,17)(H,18,19);2-5,9H,6,12H2,1H3;2H,1,3-4H2,(H,6,7);1H2/t23-;22-;8-,9+,10+,12+,14+,15+,18+;14-;13-;12-;9-;;/m0000000../s1
InChIKeyUDKDUPODWZSGPM-FMYJFAQRSA-N
MW3374.91 g/mol
LogP17.96
Rot. Bonds50

About [(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl] [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate;2-bromoacetonitrile;cyanomethyl (2S)-3-(3-iodophenyl)-2-(pent-4-enoylamino)propanoate;(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(3-iodophenyl)propanoic acid;(2S)-3-(3-iodophenyl)-2-(pent-4-enoylamino)propanoic acid;methyl (2S)-2-amino-3-(3-iodophenyl)propanoate;methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(3-iodophenyl)propanoate;methyl (2S)-3-(3-iodophenyl)-2-(pent-4-enoylamino)propanoate;pent-4-enoic acid

[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl] [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate;2-bromoacetonitrile;cyanomethyl (2S)-3-(3-iodophenyl)-2-(pent-4-enoylamino)propanoate;(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(3-iodophenyl)propanoic acid;(2S)-3-(3-iodophenyl)-2-(pent-4-enoylamino)propanoic acid;methyl (2S)-2-amino-3-(3-iodophenyl)propanoate;methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(3-iodophenyl)propanoate;methyl (2S)-3-(3-iodophenyl)-2-(pent-4-enoylamino)propanoate;pent-4-enoic acid (PubChem CID 161061106) has the molecular formula C130H141BrI6N16O34P2 and a molecular weight of 3374.91 g/mol. Its IUPAC name is [(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl] [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate;2-bromoacetonitrile;cyanomethyl (2S)-3-(3-iodophenyl)-2-(pent-4-enoylamino)propanoate;(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(3-iodophenyl)propanoic acid;(2S)-3-(3-iodophenyl)-2-(pent-4-enoylamino)propanoic acid;methyl (2S)-2-amino-3-(3-iodophenyl)propanoate;methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(3-iodophenyl)propanoate;methyl (2S)-3-(3-iodophenyl)-2-(pent-4-enoylamino)propanoate;pent-4-enoic acid.

Molecular Properties

Compound Name[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl] [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate;2-bromoacetonitrile;cyanomethyl (2S)-3-(3-iodophenyl)-2-(pent-4-enoylamino)propanoate;(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(3-iodophenyl)propanoic acid;(2S)-3-(3-iodophenyl)-2-(pent-4-enoylamino)propanoic acid;methyl (2S)-2-amino-3-(3-iodophenyl)propanoate;methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(3-iodophenyl)propanoate;methyl (2S)-3-(3-iodophenyl)-2-(pent-4-enoylamino)propanoate;pent-4-enoic acid
PubChem CID161061106
Molecular FormulaC130H141BrI6N16O34P2
Molecular Weight3374.91 g/mol
Exact Mass3372.27
IUPAC Name[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl] [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate;2-bromoacetonitrile;cyanomethyl (2S)-3-(3-iodophenyl)-2-(pent-4-enoylamino)propanoate;(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(3-iodophenyl)propanoic acid;(2S)-3-(3-iodophenyl)-2-(pent-4-enoylamino)propanoic acid;methyl (2S)-2-amino-3-(3-iodophenyl)propanoate;methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(3-iodophenyl)propanoate;methyl (2S)-3-(3-iodophenyl)-2-(pent-4-enoylamino)propanoate;pent-4-enoic acid
SMILESC=CCCC(=O)N[C@@H](Cc1cccc(I)c1)C(=O)O.C=CCCC(=O)N[C@@H](Cc1cccc(I)c1)C(=O)OC.C=CCCC(=O)N[C@@H](Cc1cccc(I)c1)C(=O)OCC#N.C=CCCC(=O)O.COC(=O)[C@@H](N)Cc1cccc(I)c1.COC(=O)[C@H](Cc1cccc(I)c1)NC(=O)OCC1c2ccccc2-c2ccccc21.N#CCBr.Nc1ccn([C@H]2C[C@H](OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](COP(=O)(O)O)O2)c(=O)n1.O=C(N[C@@H](Cc1cccc(I)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C25H22INO4.C24H20INO4.C19H26N8O13P2.C16H17IN2O3.C15H18INO3.C14H16INO3.C10H12INO2.C5H8O2.C2H2BrN/c1-30-24(28)23(14-16-7-6-8-17(26)13-16)27-25(29)31-15-22-20-11-4-2-9-18(20)19-10-3-5-12-21(19)22;25-16-7-5-6-15(12-16)13-22(23(27)28)26-24(29)30-14-21-19-10-3-1-8-17(19)18-9-2-4-11-20(18)21;20-11-1-2-26(19(30)25-11)12-3-8(9(38-12)4-36-41(31,32)33)40-42(34,35)37-5-10-14(28)15(29)18(39-10)27-7-24-13-16(21)22-6-23-17(13)27;1-2-3-7-15(20)19-14(16(21)22-9-8-18)11-12-5-4-6-13(17)10-12;1-3-4-8-14(18)17-13(15(19)20-2)10-11-6-5-7-12(16)9-11;1-2-3-7-13(17)16-12(14(18)19)9-10-5-4-6-11(15)8-10;1-14-10(13)9(12)6-7-3-2-4-8(11)5-7;1-2-3-4-5(6)7;3-1-2-4/h2-13,22-23H,14-15H2,1H3,(H,27,29);1-12,21-22H,13-14H2,(H,26,29)(H,27,28);1-2,6-10,12,14-15,18,28-29H,3-5H2,(H,34,35)(H2,20,25,30)(H2,21,22,23)(H2,31,32,33);2,4-6,10,14H,1,3,7,9,11H2,(H,19,20);3,5-7,9,13H,1,4,8,10H2,2H3,(H,17,18);2,4-6,8,12H,1,3,7,9H2,(H,16,17)(H,18,19);2-5,9H,6,12H2,1H3;2H,1,3-4H2,(H,6,7);1H2/t23-;22-;8-,9+,10+,12+,14+,15+,18+;14-;13-;12-;9-;;/m0000000../s1
InChIKeyUDKDUPODWZSGPM-FMYJFAQRSA-N
XLogP17.96
TPSA766.63 Ų
H-Bond Donors16
H-Bond Acceptors39
Rotatable Bonds50
Heavy Atoms189
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003374.91
LogP ≤ 517.96
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1039

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze [(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl] [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate;2-bromoacetonitrile;cyanomethyl (2S)-3-(3-iodophenyl)-2-(pent-4-enoylamino)propanoate;(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(3-iodophenyl)propanoic acid;(2S)-3-(3-iodophenyl)-2-(pent-4-enoylamino)propanoic acid;methyl (2S)-2-amino-3-(3-iodophenyl)propanoate;methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(3-iodophenyl)propanoate;methyl (2S)-3-(3-iodophenyl)-2-(pent-4-enoylamino)propanoate;pent-4-enoic acid with MolForge

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Related Compounds

[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methyl hydrogen phosphate;(2S)-2-amino-3-phenylpropanoic acid;cyanomethyl (2S)-2-[[(2R)-2-benzyl-4-oxooct-7-enoyl]amino]-3-phenylpropanoate;deuteriomethane;fluoromethane;methyl (2S)-2-[[(2R)-2-benzyl-4-oxooct-7-enoyl]amino]-3-phenylpropanoate
CID 157314890
[(2S,3S,4R,5R)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-yl] 3-(2-iodophenyl)-2-(pent-4-enoylamino)propanoate
CID 174234488
[(2S,3S,4R,5R)-2-[[[(2R,3S,5S)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-yl] (2R)-4-methylsulfonyl-2-(pent-4-enoylamino)butanoate
CID 175718953
[(2R,3S,4R,5R)-2-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-yl] (2S)-4-methylsulfanyl-4-oxo-2-(pent-4-enoylamino)butanoate;[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-(oxolan-2-yloxy)-2-(phosphonooxymethyl)oxolan-3-yl] [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate;[(2R,3S,4R,5R)-2-[[[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-(oxolan-2-yloxy)-2-(phosphonooxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-yl] (2S)-4-methylsulfanyl-4-oxo-2-(pent-4-enoylamino)butanoate;cyanomethyl (2S)-4-methylsulfanyl-4-oxo-2-(pent-4-enoylamino)butanoate
CID 160618339
[(2R,3S,4R,5R)-2-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-yl] (2S)-2-(pent-4-enoylamino)-5-phenylpentanoate
CID 153487144
[2-[[[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-(oxolan-2-yloxy)-2-(phosphonooxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-yl] (2R)-3-(3-chlorophenyl)-2-(pent-4-enoylamino)propanoate
CID 146471466
[(2R,3S,5R)-3-[[(2R,3S,5R)-3-[[(2R,3S,5R)-3-[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methyl [(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-(phosphonooxymethyl)oxolan-3-yl] hydrogen phosphate
CID 101056416
[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl] [(2R,3S,4R,5R)-4-[[(2S)-2-aminopropanoyl]amino]-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate
CID 71814177
[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-[(2S)-2-(pent-4-enoylamino)-3-(4-phenylphenyl)propanoyl]oxy-2-(phosphonooxymethyl)oxolan-3-yl] (2S)-2-(pent-4-enoylamino)-3-(4-phenylphenyl)propanoate
CID 54598197
[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[[(2R,3S,5R)-3-[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methyl [(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl] hydrogen phosphate
CID 101242374
[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl] [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate;[(2R,3S,4R,5R)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-yl] (2S)-6-[(4-azidophenyl)methoxycarbonylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate;cyanomethyl (2S)-6-[(4-azidophenyl)methoxycarbonylamino]-2-methylhexanoate
CID 169424681
[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] [(2S,3S,4R,5R)-3-[(2-amino-3-phenylpropanoyl)amino]-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methyl hydrogen phosphate
CID 10396264

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl] [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate;2-bromoacetonitrile;cyanomethyl (2S)-3-(3-iodophenyl)-2-(pent-4-enoylamino)propanoate;(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(3-iodophenyl)propanoic acid;(2S)-3-(3-iodophenyl)-2-(pent-4-enoylamino)propanoic acid;methyl (2S)-2-amino-3-(3-iodophenyl)propanoate;methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(3-iodophenyl)propanoate;methyl (2S)-3-(3-iodophenyl)-2-(pent-4-enoylamino)propanoate;pent-4-enoic acid?
The IUPAC name of [(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl] [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate;2-bromoacetonitrile;cyanomethyl (2S)-3-(3-iodophenyl)-2-(pent-4-enoylamino)propanoate;(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(3-iodophenyl)propanoic acid;(2S)-3-(3-iodophenyl)-2-(pent-4-enoylamino)propanoic acid;methyl (2S)-2-amino-3-(3-iodophenyl)propanoate;methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(3-iodophenyl)propanoate;methyl (2S)-3-(3-iodophenyl)-2-(pent-4-enoylamino)propanoate;pent-4-enoic acid (CID 161061106) is [(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl] [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate;2-bromoacetonitrile;cyanomethyl (2S)-3-(3-iodophenyl)-2-(pent-4-enoylamino)propanoate;(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(3-iodophenyl)propanoic acid;(2S)-3-(3-iodophenyl)-2-(pent-4-enoylamino)propanoic acid;methyl (2S)-2-amino-3-(3-iodophenyl)propanoate;methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(3-iodophenyl)propanoate;methyl (2S)-3-(3-iodophenyl)-2-(pent-4-enoylamino)propanoate;pent-4-enoic acid.
What is the SMILES notation for [(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl] [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate;2-bromoacetonitrile;cyanomethyl (2S)-3-(3-iodophenyl)-2-(pent-4-enoylamino)propanoate;(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(3-iodophenyl)propanoic acid;(2S)-3-(3-iodophenyl)-2-(pent-4-enoylamino)propanoic acid;methyl (2S)-2-amino-3-(3-iodophenyl)propanoate;methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(3-iodophenyl)propanoate;methyl (2S)-3-(3-iodophenyl)-2-(pent-4-enoylamino)propanoate;pent-4-enoic acid?
The canonical SMILES for [(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl] [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate;2-bromoacetonitrile;cyanomethyl (2S)-3-(3-iodophenyl)-2-(pent-4-enoylamino)propanoate;(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(3-iodophenyl)propanoic acid;(2S)-3-(3-iodophenyl)-2-(pent-4-enoylamino)propanoic acid;methyl (2S)-2-amino-3-(3-iodophenyl)propanoate;methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(3-iodophenyl)propanoate;methyl (2S)-3-(3-iodophenyl)-2-(pent-4-enoylamino)propanoate;pent-4-enoic acid is C=CCCC(=O)N[C@@H](Cc1cccc(I)c1)C(=O)O.C=CCCC(=O)N[C@@H](Cc1cccc(I)c1)C(=O)OC.C=CCCC(=O)N[C@@H](Cc1cccc(I)c1)C(=O)OCC#N.C=CCCC(=O)O.COC(=O)[C@@H](N)Cc1cccc(I)c1.COC(=O)[C@H](Cc1cccc(I)c1)NC(=O)OCC1c2ccccc2-c2ccccc21.N#CCBr.Nc1ccn([C@H]2C[C@H](OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](COP(=O)(O)O)O2)c(=O)n1.O=C(N[C@@H](Cc1cccc(I)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of [(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl] [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate;2-bromoacetonitrile;cyanomethyl (2S)-3-(3-iodophenyl)-2-(pent-4-enoylamino)propanoate;(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(3-iodophenyl)propanoic acid;(2S)-3-(3-iodophenyl)-2-(pent-4-enoylamino)propanoic acid;methyl (2S)-2-amino-3-(3-iodophenyl)propanoate;methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(3-iodophenyl)propanoate;methyl (2S)-3-(3-iodophenyl)-2-(pent-4-enoylamino)propanoate;pent-4-enoic acid?
The InChIKey is UDKDUPODWZSGPM-FMYJFAQRSA-N. The full InChI is InChI=1S/C25H22INO4.C24H20INO4.C19H26N8O13P2.C16H17IN2O3.C15H18INO3.C14H16INO3.C10H12INO2.C5H8O2.C2H2BrN/c1-30-24(28)23(14-16-7-6-8-17(26)13-16)27-25(29)31-15-22-20-11-4-2-9-18(20)19-10-3-5-12-21(19)22;25-16-7-5-6-15(12-16)13-22(23(27)28)26-24(29)30-14-21-19-10-3-1-8-17(19)18-9-2-4-11-20(18)21;20-11-1-2-26(19(30)25-11)12-3-8(9(38-12)4-36-41(31,32)33)40-42(34,35)37-5-10-14(28)15(29)18(39-10)27-7-24-13-16(21)22-6-23-17(13)27;1-2-3-7-15(20)19-14(16(21)22-9-8-18)11-12-5-4-6-13(17)10-12;1-3-4-8-14(18)17-13(15(19)20-2)10-11-6-5-7-12(16)9-11;1-2-3-7-13(17)16-12(14(18)19)9-10-5-4-6-11(15)8-10;1-14-10(13)9(12)6-7-3-2-4-8(11)5-7;1-2-3-4-5(6)7;3-1-2-4/h2-13,22-23H,14-15H2,1H3,(H,27,29);1-12,21-22H,13-14H2,(H,26,29)(H,27,28);1-2,6-10,12,14-15,18,28-29H,3-5H2,(H,34,35)(H2,20,25,30)(H2,21,22,23)(H2,31,32,33);2,4-6,10,14H,1,3,7,9,11H2,(H,19,20);3,5-7,9,13H,1,4,8,10H2,2H3,(H,17,18);2,4-6,8,12H,1,3,7,9H2,(H,16,17)(H,18,19);2-5,9H,6,12H2,1H3;2H,1,3-4H2,(H,6,7);1H2/t23-;22-;8-,9+,10+,12+,14+,15+,18+;14-;13-;12-;9-;;/m0000000../s1.
What are the key properties of [(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl] [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate;2-bromoacetonitrile;cyanomethyl (2S)-3-(3-iodophenyl)-2-(pent-4-enoylamino)propanoate;(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(3-iodophenyl)propanoic acid;(2S)-3-(3-iodophenyl)-2-(pent-4-enoylamino)propanoic acid;methyl (2S)-2-amino-3-(3-iodophenyl)propanoate;methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(3-iodophenyl)propanoate;methyl (2S)-3-(3-iodophenyl)-2-(pent-4-enoylamino)propanoate;pent-4-enoic acid?
[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl] [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate;2-bromoacetonitrile;cyanomethyl (2S)-3-(3-iodophenyl)-2-(pent-4-enoylamino)propanoate;(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(3-iodophenyl)propanoic acid;(2S)-3-(3-iodophenyl)-2-(pent-4-enoylamino)propanoic acid;methyl (2S)-2-amino-3-(3-iodophenyl)propanoate;methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(3-iodophenyl)propanoate;methyl (2S)-3-(3-iodophenyl)-2-(pent-4-enoylamino)propanoate;pent-4-enoic acid has a molecular weight of 3374.91 g/mol, XLogP of 17.96, 50 rotatable bonds, 16 hydrogen bond donors, and 39 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl] [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate;2-bromoacetonitrile;cyanomethyl (2S)-3-(3-iodophenyl)-2-(pent-4-enoylamino)propanoate;(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(3-iodophenyl)propanoic acid;(2S)-3-(3-iodophenyl)-2-(pent-4-enoylamino)propanoic acid;methyl (2S)-2-amino-3-(3-iodophenyl)propanoate;methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(3-iodophenyl)propanoate;methyl (2S)-3-(3-iodophenyl)-2-(pent-4-enoylamino)propanoate;pent-4-enoic acid is sourced from PubChem (CID 161061106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).