2-(2-amino-6-chloropurin-9-yl)ethoxymethylphosphonic acid;2-amino-9-[2-[[[[(2S)-3-oxobutan-2-yl]amino]-phenoxyphosphoryl]methoxy]ethyl]-1H-purin-6-one;2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethylphosphonic acid;(3S)-3-[[2-(2-amino-6-phenylmethoxypurin-9-yl)ethoxymethyl-phenoxyphosphoryl]amino]butan-2-one;2-(2-amino-6-phenylmethoxypurin-9-yl)ethoxymethylphosphonic acid;butyl (2S)-2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[[(2S)-1-butoxy-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate;butyl (2S)-2-aminopropanoate;propan-2-amine;dihydrochloride

C106H157Cl3N36O33P6 — CID 160947522

IUPAC2-(2-amino-6-chloropurin-9-yl)ethoxymethylphosphonic acid;2-amino-9-[2-[[[[(2S)-3-oxobutan-2-yl]amino]-phenoxyphosphoryl]methoxy]ethyl]-1H-purin-6-one;2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethylphosphonic acid;(3S)-3-[[2-(2-amino-6-phenylmethoxypurin-9-yl)ethoxymethyl-phenoxyphosphoryl]amino]butan-2-one;2-(2-amino-6-phenylmethoxypurin-9-yl)ethoxymethylphosphonic acid;butyl (2S)-2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[[(2S)-1-butoxy-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate;butyl (2S)-2-aminopropanoate;propan-2-amine;dihydrochloride
SMILESCC(=O)[C@H](C)NP(=O)(COCCn1cnc2c(=O)[nH]c(N)nc21)Oc1ccccc1.CC(=O)[C@H](C)NP(=O)(COCCn1cnc2c(OCc3ccccc3)nc(N)nc21)Oc1ccccc1.CC(C)N.CCCCOC(=O)[C@H](C)N.CCCCOC(=O)[C@H](C)NP(=O)(COCCn1cnc2c(=O)[nH]c(N)nc21)N[C@@H](C)C(=O)OCCCC.Cl.Cl.Nc1nc(Cl)c2ncn(CCOCP(=O)(O)O)c2n1.Nc1nc(OCc2ccccc2)c2ncn(CCOCP(=O)(O)O)c2n1.Nc1nc2c(ncn2CCOCP(=O)(O)O)c(=O)[nH]1
InChIInChI=1S/C25H29N6O5P.C22H38N7O7P.C18H23N6O5P.C15H18N5O5P.C8H11ClN5O4P.C8H12N5O5P.C7H15NO2.C3H9N.2ClH/c1-18(19(2)32)30-37(33,36-21-11-7-4-8-12-21)17-34-14-13-31-16-27-22-23(31)28-25(26)29-24(22)35-15-20-9-5-3-6-10-20;1-5-7-10-35-20(31)15(3)27-37(33,28-16(4)21(32)36-11-8-6-2)14-34-12-9-29-13-24-17-18(29)25-22(23)26-19(17)30;1-12(13(2)25)23-30(27,29-14-6-4-3-5-7-14)11-28-9-8-24-10-20-15-16(24)21-18(19)22-17(15)26;16-15-18-13-12(14(19-15)25-8-11-4-2-1-3-5-11)17-9-20(13)6-7-24-10-26(21,22)23;9-6-5-7(13-8(10)12-6)14(3-11-5)1-2-18-4-19(15,16)17;9-8-11-6-5(7(14)12-8)10-3-13(6)1-2-18-4-19(15,16)17;1-3-4-5-10-7(9)6(2)8;1-3(2)4;;/h3-12,16,18H,13-15,17H2,1-2H3,(H,30,33)(H2,26,28,29);13,15-16H,5-12,14H2,1-4H3,(H2,27,28,33)(H3,23,25,26,30);3-7,10,12H,8-9,11H2,1-2H3,(H,23,27)(H3,19,21,22,26);1-5,9H,6-8,10H2,(H2,16,18,19)(H2,21,22,23);3H,1-2,4H2,(H2,10,12,13)(H2,15,16,17);3H,1-2,4H2,(H2,15,16,17)(H3,9,11,12,14);6H,3-5,8H2,1-2H3;3H,4H2,1-2H3;2*1H/t18-,37?;15-,16-;12-,30?;;;;6-;;;/m000...0.../s1
InChIKeyLMNTUEKLRHALQL-ODIGFPAKSA-N
MW2755.84 g/mol
LogP8.91
Rot. Bonds62

About 2-(2-amino-6-chloropurin-9-yl)ethoxymethylphosphonic acid;2-amino-9-[2-[[[[(2S)-3-oxobutan-2-yl]amino]-phenoxyphosphoryl]methoxy]ethyl]-1H-purin-6-one;2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethylphosphonic acid;(3S)-3-[[2-(2-amino-6-phenylmethoxypurin-9-yl)ethoxymethyl-phenoxyphosphoryl]amino]butan-2-one;2-(2-amino-6-phenylmethoxypurin-9-yl)ethoxymethylphosphonic acid;butyl (2S)-2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[[(2S)-1-butoxy-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate;butyl (2S)-2-aminopropanoate;propan-2-amine;dihydrochloride

2-(2-amino-6-chloropurin-9-yl)ethoxymethylphosphonic acid;2-amino-9-[2-[[[[(2S)-3-oxobutan-2-yl]amino]-phenoxyphosphoryl]methoxy]ethyl]-1H-purin-6-one;2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethylphosphonic acid;(3S)-3-[[2-(2-amino-6-phenylmethoxypurin-9-yl)ethoxymethyl-phenoxyphosphoryl]amino]butan-2-one;2-(2-amino-6-phenylmethoxypurin-9-yl)ethoxymethylphosphonic acid;butyl (2S)-2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[[(2S)-1-butoxy-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate;butyl (2S)-2-aminopropanoate;propan-2-amine;dihydrochloride (PubChem CID 160947522) has the molecular formula C106H157Cl3N36O33P6 and a molecular weight of 2755.84 g/mol. Its IUPAC name is 2-(2-amino-6-chloropurin-9-yl)ethoxymethylphosphonic acid;2-amino-9-[2-[[[[(2S)-3-oxobutan-2-yl]amino]-phenoxyphosphoryl]methoxy]ethyl]-1H-purin-6-one;2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethylphosphonic acid;(3S)-3-[[2-(2-amino-6-phenylmethoxypurin-9-yl)ethoxymethyl-phenoxyphosphoryl]amino]butan-2-one;2-(2-amino-6-phenylmethoxypurin-9-yl)ethoxymethylphosphonic acid;butyl (2S)-2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[[(2S)-1-butoxy-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate;butyl (2S)-2-aminopropanoate;propan-2-amine;dihydrochloride.

Molecular Properties

Compound Name2-(2-amino-6-chloropurin-9-yl)ethoxymethylphosphonic acid;2-amino-9-[2-[[[[(2S)-3-oxobutan-2-yl]amino]-phenoxyphosphoryl]methoxy]ethyl]-1H-purin-6-one;2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethylphosphonic acid;(3S)-3-[[2-(2-amino-6-phenylmethoxypurin-9-yl)ethoxymethyl-phenoxyphosphoryl]amino]butan-2-one;2-(2-amino-6-phenylmethoxypurin-9-yl)ethoxymethylphosphonic acid;butyl (2S)-2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[[(2S)-1-butoxy-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate;butyl (2S)-2-aminopropanoate;propan-2-amine;dihydrochloride
PubChem CID160947522
Molecular FormulaC106H157Cl3N36O33P6
Molecular Weight2755.84 g/mol
Exact Mass2752.92
IUPAC Name2-(2-amino-6-chloropurin-9-yl)ethoxymethylphosphonic acid;2-amino-9-[2-[[[[(2S)-3-oxobutan-2-yl]amino]-phenoxyphosphoryl]methoxy]ethyl]-1H-purin-6-one;2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethylphosphonic acid;(3S)-3-[[2-(2-amino-6-phenylmethoxypurin-9-yl)ethoxymethyl-phenoxyphosphoryl]amino]butan-2-one;2-(2-amino-6-phenylmethoxypurin-9-yl)ethoxymethylphosphonic acid;butyl (2S)-2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[[(2S)-1-butoxy-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate;butyl (2S)-2-aminopropanoate;propan-2-amine;dihydrochloride
SMILESCC(=O)[C@H](C)NP(=O)(COCCn1cnc2c(=O)[nH]c(N)nc21)Oc1ccccc1.CC(=O)[C@H](C)NP(=O)(COCCn1cnc2c(OCc3ccccc3)nc(N)nc21)Oc1ccccc1.CC(C)N.CCCCOC(=O)[C@H](C)N.CCCCOC(=O)[C@H](C)NP(=O)(COCCn1cnc2c(=O)[nH]c(N)nc21)N[C@@H](C)C(=O)OCCCC.Cl.Cl.Nc1nc(Cl)c2ncn(CCOCP(=O)(O)O)c2n1.Nc1nc(OCc2ccccc2)c2ncn(CCOCP(=O)(O)O)c2n1.Nc1nc2c(ncn2CCOCP(=O)(O)O)c(=O)[nH]1
InChIInChI=1S/C25H29N6O5P.C22H38N7O7P.C18H23N6O5P.C15H18N5O5P.C8H11ClN5O4P.C8H12N5O5P.C7H15NO2.C3H9N.2ClH/c1-18(19(2)32)30-37(33,36-21-11-7-4-8-12-21)17-34-14-13-31-16-27-22-23(31)28-25(26)29-24(22)35-15-20-9-5-3-6-10-20;1-5-7-10-35-20(31)15(3)27-37(33,28-16(4)21(32)36-11-8-6-2)14-34-12-9-29-13-24-17-18(29)25-22(23)26-19(17)30;1-12(13(2)25)23-30(27,29-14-6-4-3-5-7-14)11-28-9-8-24-10-20-15-16(24)21-18(19)22-17(15)26;16-15-18-13-12(14(19-15)25-8-11-4-2-1-3-5-11)17-9-20(13)6-7-24-10-26(21,22)23;9-6-5-7(13-8(10)12-6)14(3-11-5)1-2-18-4-19(15,16)17;9-8-11-6-5(7(14)12-8)10-3-13(6)1-2-18-4-19(15,16)17;1-3-4-5-10-7(9)6(2)8;1-3(2)4;;/h3-12,16,18H,13-15,17H2,1-2H3,(H,30,33)(H2,26,28,29);13,15-16H,5-12,14H2,1-4H3,(H2,27,28,33)(H3,23,25,26,30);3-7,10,12H,8-9,11H2,1-2H3,(H,23,27)(H3,19,21,22,26);1-5,9H,6-8,10H2,(H2,16,18,19)(H2,21,22,23);3H,1-2,4H2,(H2,10,12,13)(H2,15,16,17);3H,1-2,4H2,(H2,15,16,17)(H3,9,11,12,14);6H,3-5,8H2,1-2H3;3H,4H2,1-2H3;2*1H/t18-,37?;15-,16-;12-,30?;;;;6-;;;/m000...0.../s1
InChIKeyLMNTUEKLRHALQL-ODIGFPAKSA-N
XLogP8.91
TPSA1006.93 Ų
H-Bond Donors21
H-Bond Acceptors56
Rotatable Bonds62
Heavy Atoms184
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002755.84
LogP ≤ 58.91
H-Bond Donors ≤ 521
H-Bond Acceptors ≤ 1056

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze 2-(2-amino-6-chloropurin-9-yl)ethoxymethylphosphonic acid;2-amino-9-[2-[[[[(2S)-3-oxobutan-2-yl]amino]-phenoxyphosphoryl]methoxy]ethyl]-1H-purin-6-one;2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethylphosphonic acid;(3S)-3-[[2-(2-amino-6-phenylmethoxypurin-9-yl)ethoxymethyl-phenoxyphosphoryl]amino]butan-2-one;2-(2-amino-6-phenylmethoxypurin-9-yl)ethoxymethylphosphonic acid;butyl (2S)-2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[[(2S)-1-butoxy-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate;butyl (2S)-2-aminopropanoate;propan-2-amine;dihydrochloride with MolForge

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Launch Full Analysis

Related Compounds

CID 157121977
CID 157121977
2-(2-amino-6-chloropurin-9-yl)ethoxymethylphosphonic acid;2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethylphosphonic acid;2-(2-amino-6-phenylmethoxypurin-9-yl)ethoxymethylphosphonic acid;butyl (2S)-2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[[(2S)-1-butoxy-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate;butyl (2S)-2-aminopropanoate;propan-2-yl (2S)-2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[2-(2-amino-6-phenylmethoxypurin-9-yl)ethoxymethyl-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-aminopropanoate;dihydrochloride
CID 157160865
propan-2-yl (2R)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-chloro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-chloro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2R)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-chloro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-chloro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 157262531
propan-2-yl (2R)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-chloro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2R)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-chloro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;bis(propan-2-yl (2R)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-chloro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate)
CID 157262532
bis(propan-2-yl (2R)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-chloro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate);bis(propan-2-yl (2R)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-chloro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate)
CID 157262533
2-amino-9-[2-[[2-oxopropoxy(phenylmethoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one;ethyl (2R)-2-[[2-(2-amino-6-methoxypurin-9-yl)ethoxymethyl-phenylmethoxyphosphoryl]amino]propanoate;ethyl (2S)-2-[[2-(2-amino-6-methoxypurin-9-yl)ethoxymethyl-phenylmethoxyphosphoryl]amino]propanoate;6-methoxy-9-[2-[[(5-methylfuran-2-yl)methoxy-phenylmethoxyphosphoryl]methoxy]ethyl]purin-2-amine;6-methoxy-9-[2-[[methyl(phenylmethoxy)phosphoryl]methoxy]ethyl]purin-2-amine
CID 157346427
CID 157584749
CID 157584749
sodium;[(2S,3R,4R,5R)-3-amino-4-ethoxy-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-2-yl]methyl 2-methylpropanoate;[(2S,3R,4R,5R)-3-azido-4-ethoxy-5-[2-(2-methylpropanoylamino)-6-phenylmethoxypurin-9-yl]oxolan-2-yl]methyl 2-methylpropanoate;1-[chloro(diphenyl)methyl]-4-methoxybenzene;N-[9-[(2R,3R,4R,5S)-5-[[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxymethyl]-3-ethoxy-4-methyloxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide;N-[9-[(2R,3R,4R,5S)-3-ethoxy-5-(hydroxymethyl)-4-methyloxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide;[(2S,3R,4R,5R)-4-ethoxy-3-methyl-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-2-yl]methyl 2-methylpropanoate;hydroxyazanide
CID 158064228
propan-2-yl (2R)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-chloro-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2R)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-chloro-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-chloro-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl 2-[[[(2R,3R,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-chloro-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-chloro-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 158064335
propan-2-yl (2R)-2-[[[(2S,4R,5R)-5-(6-ethoxy-2-methylpurin-9-yl)-4-fluoro-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2R)-2-[[[(2S,4R,5R)-4-fluoro-4-methyl-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2R)-2-[[[(2S,4R,5R)-4-fluoro-4-methyl-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 158318149
propan-2-yl (2R)-2-[[[(2R,3S,4R,5R)-4-amino-5-(2-amino-6-ethoxypurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2R)-2-[[[(2R,3S,4R,5R)-4-amino-5-(2-amino-6-ethoxypurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2R)-2-[[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-azido-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2R)-2-[[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-azido-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2R)-2-[[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-azido-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 158387861
2-amino-9-[2-[[methyl(phenylmethoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one;bis(ethyl (2R)-2-[[2-(2-amino-6-methoxypurin-9-yl)ethoxymethyl-phenylmethoxyphosphoryl]amino]propanoate);6-methoxy-9-[2-[[(5-methylfuran-2-yl)methoxy-phenylmethoxyphosphoryl]methoxy]ethyl]purin-2-amine;6-methoxy-9-[2-[[methyl(phenylmethoxy)phosphoryl]methoxy]ethyl]purin-2-amine
CID 158422295

Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-6-chloropurin-9-yl)ethoxymethylphosphonic acid;2-amino-9-[2-[[[[(2S)-3-oxobutan-2-yl]amino]-phenoxyphosphoryl]methoxy]ethyl]-1H-purin-6-one;2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethylphosphonic acid;(3S)-3-[[2-(2-amino-6-phenylmethoxypurin-9-yl)ethoxymethyl-phenoxyphosphoryl]amino]butan-2-one;2-(2-amino-6-phenylmethoxypurin-9-yl)ethoxymethylphosphonic acid;butyl (2S)-2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[[(2S)-1-butoxy-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate;butyl (2S)-2-aminopropanoate;propan-2-amine;dihydrochloride?
The IUPAC name of 2-(2-amino-6-chloropurin-9-yl)ethoxymethylphosphonic acid;2-amino-9-[2-[[[[(2S)-3-oxobutan-2-yl]amino]-phenoxyphosphoryl]methoxy]ethyl]-1H-purin-6-one;2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethylphosphonic acid;(3S)-3-[[2-(2-amino-6-phenylmethoxypurin-9-yl)ethoxymethyl-phenoxyphosphoryl]amino]butan-2-one;2-(2-amino-6-phenylmethoxypurin-9-yl)ethoxymethylphosphonic acid;butyl (2S)-2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[[(2S)-1-butoxy-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate;butyl (2S)-2-aminopropanoate;propan-2-amine;dihydrochloride (CID 160947522) is 2-(2-amino-6-chloropurin-9-yl)ethoxymethylphosphonic acid;2-amino-9-[2-[[[[(2S)-3-oxobutan-2-yl]amino]-phenoxyphosphoryl]methoxy]ethyl]-1H-purin-6-one;2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethylphosphonic acid;(3S)-3-[[2-(2-amino-6-phenylmethoxypurin-9-yl)ethoxymethyl-phenoxyphosphoryl]amino]butan-2-one;2-(2-amino-6-phenylmethoxypurin-9-yl)ethoxymethylphosphonic acid;butyl (2S)-2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[[(2S)-1-butoxy-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate;butyl (2S)-2-aminopropanoate;propan-2-amine;dihydrochloride.
What is the SMILES notation for 2-(2-amino-6-chloropurin-9-yl)ethoxymethylphosphonic acid;2-amino-9-[2-[[[[(2S)-3-oxobutan-2-yl]amino]-phenoxyphosphoryl]methoxy]ethyl]-1H-purin-6-one;2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethylphosphonic acid;(3S)-3-[[2-(2-amino-6-phenylmethoxypurin-9-yl)ethoxymethyl-phenoxyphosphoryl]amino]butan-2-one;2-(2-amino-6-phenylmethoxypurin-9-yl)ethoxymethylphosphonic acid;butyl (2S)-2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[[(2S)-1-butoxy-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate;butyl (2S)-2-aminopropanoate;propan-2-amine;dihydrochloride?
The canonical SMILES for 2-(2-amino-6-chloropurin-9-yl)ethoxymethylphosphonic acid;2-amino-9-[2-[[[[(2S)-3-oxobutan-2-yl]amino]-phenoxyphosphoryl]methoxy]ethyl]-1H-purin-6-one;2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethylphosphonic acid;(3S)-3-[[2-(2-amino-6-phenylmethoxypurin-9-yl)ethoxymethyl-phenoxyphosphoryl]amino]butan-2-one;2-(2-amino-6-phenylmethoxypurin-9-yl)ethoxymethylphosphonic acid;butyl (2S)-2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[[(2S)-1-butoxy-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate;butyl (2S)-2-aminopropanoate;propan-2-amine;dihydrochloride is CC(=O)[C@H](C)NP(=O)(COCCn1cnc2c(=O)[nH]c(N)nc21)Oc1ccccc1.CC(=O)[C@H](C)NP(=O)(COCCn1cnc2c(OCc3ccccc3)nc(N)nc21)Oc1ccccc1.CC(C)N.CCCCOC(=O)[C@H](C)N.CCCCOC(=O)[C@H](C)NP(=O)(COCCn1cnc2c(=O)[nH]c(N)nc21)N[C@@H](C)C(=O)OCCCC.Cl.Cl.Nc1nc(Cl)c2ncn(CCOCP(=O)(O)O)c2n1.Nc1nc(OCc2ccccc2)c2ncn(CCOCP(=O)(O)O)c2n1.Nc1nc2c(ncn2CCOCP(=O)(O)O)c(=O)[nH]1.
What is the InChIKey of 2-(2-amino-6-chloropurin-9-yl)ethoxymethylphosphonic acid;2-amino-9-[2-[[[[(2S)-3-oxobutan-2-yl]amino]-phenoxyphosphoryl]methoxy]ethyl]-1H-purin-6-one;2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethylphosphonic acid;(3S)-3-[[2-(2-amino-6-phenylmethoxypurin-9-yl)ethoxymethyl-phenoxyphosphoryl]amino]butan-2-one;2-(2-amino-6-phenylmethoxypurin-9-yl)ethoxymethylphosphonic acid;butyl (2S)-2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[[(2S)-1-butoxy-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate;butyl (2S)-2-aminopropanoate;propan-2-amine;dihydrochloride?
The InChIKey is LMNTUEKLRHALQL-ODIGFPAKSA-N. The full InChI is InChI=1S/C25H29N6O5P.C22H38N7O7P.C18H23N6O5P.C15H18N5O5P.C8H11ClN5O4P.C8H12N5O5P.C7H15NO2.C3H9N.2ClH/c1-18(19(2)32)30-37(33,36-21-11-7-4-8-12-21)17-34-14-13-31-16-27-22-23(31)28-25(26)29-24(22)35-15-20-9-5-3-6-10-20;1-5-7-10-35-20(31)15(3)27-37(33,28-16(4)21(32)36-11-8-6-2)14-34-12-9-29-13-24-17-18(29)25-22(23)26-19(17)30;1-12(13(2)25)23-30(27,29-14-6-4-3-5-7-14)11-28-9-8-24-10-20-15-16(24)21-18(19)22-17(15)26;16-15-18-13-12(14(19-15)25-8-11-4-2-1-3-5-11)17-9-20(13)6-7-24-10-26(21,22)23;9-6-5-7(13-8(10)12-6)14(3-11-5)1-2-18-4-19(15,16)17;9-8-11-6-5(7(14)12-8)10-3-13(6)1-2-18-4-19(15,16)17;1-3-4-5-10-7(9)6(2)8;1-3(2)4;;/h3-12,16,18H,13-15,17H2,1-2H3,(H,30,33)(H2,26,28,29);13,15-16H,5-12,14H2,1-4H3,(H2,27,28,33)(H3,23,25,26,30);3-7,10,12H,8-9,11H2,1-2H3,(H,23,27)(H3,19,21,22,26);1-5,9H,6-8,10H2,(H2,16,18,19)(H2,21,22,23);3H,1-2,4H2,(H2,10,12,13)(H2,15,16,17);3H,1-2,4H2,(H2,15,16,17)(H3,9,11,12,14);6H,3-5,8H2,1-2H3;3H,4H2,1-2H3;2*1H/t18-,37?;15-,16-;12-,30?;;;;6-;;;/m000...0.../s1.
What are the key properties of 2-(2-amino-6-chloropurin-9-yl)ethoxymethylphosphonic acid;2-amino-9-[2-[[[[(2S)-3-oxobutan-2-yl]amino]-phenoxyphosphoryl]methoxy]ethyl]-1H-purin-6-one;2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethylphosphonic acid;(3S)-3-[[2-(2-amino-6-phenylmethoxypurin-9-yl)ethoxymethyl-phenoxyphosphoryl]amino]butan-2-one;2-(2-amino-6-phenylmethoxypurin-9-yl)ethoxymethylphosphonic acid;butyl (2S)-2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[[(2S)-1-butoxy-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate;butyl (2S)-2-aminopropanoate;propan-2-amine;dihydrochloride?
2-(2-amino-6-chloropurin-9-yl)ethoxymethylphosphonic acid;2-amino-9-[2-[[[[(2S)-3-oxobutan-2-yl]amino]-phenoxyphosphoryl]methoxy]ethyl]-1H-purin-6-one;2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethylphosphonic acid;(3S)-3-[[2-(2-amino-6-phenylmethoxypurin-9-yl)ethoxymethyl-phenoxyphosphoryl]amino]butan-2-one;2-(2-amino-6-phenylmethoxypurin-9-yl)ethoxymethylphosphonic acid;butyl (2S)-2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[[(2S)-1-butoxy-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate;butyl (2S)-2-aminopropanoate;propan-2-amine;dihydrochloride has a molecular weight of 2755.84 g/mol, XLogP of 8.91, 62 rotatable bonds, 21 hydrogen bond donors, and 56 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-6-chloropurin-9-yl)ethoxymethylphosphonic acid;2-amino-9-[2-[[[[(2S)-3-oxobutan-2-yl]amino]-phenoxyphosphoryl]methoxy]ethyl]-1H-purin-6-one;2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethylphosphonic acid;(3S)-3-[[2-(2-amino-6-phenylmethoxypurin-9-yl)ethoxymethyl-phenoxyphosphoryl]amino]butan-2-one;2-(2-amino-6-phenylmethoxypurin-9-yl)ethoxymethylphosphonic acid;butyl (2S)-2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[[(2S)-1-butoxy-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate;butyl (2S)-2-aminopropanoate;propan-2-amine;dihydrochloride is sourced from PubChem (CID 160947522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).