2-amino-9-[2-[[(3-bromophenyl)methoxy-[[(2R)-3-oxobutan-2-yl]amino]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-chlorophenyl)methoxy-[[(2R)-3-oxobutan-2-yl]amino]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluoro-4-methylphenyl)methoxy-[[(2R)-3-oxobutan-2-yl]amino]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluorophenyl)methoxy-[[(2R)-3-oxobutan-2-yl]amino]phosphoryl]methoxy]ethyl]-1H-purin-6-one

C77H98BrClF2N24O20P4 — CID 158620844

IUPAC2-amino-9-[2-[[(3-bromophenyl)methoxy-[[(2R)-3-oxobutan-2-yl]amino]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-chlorophenyl)methoxy-[[(2R)-3-oxobutan-2-yl]amino]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluoro-4-methylphenyl)methoxy-[[(2R)-3-oxobutan-2-yl]amino]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluorophenyl)methoxy-[[(2R)-3-oxobutan-2-yl]amino]phosphoryl]methoxy]ethyl]-1H-purin-6-one
SMILESCC(=O)[C@@H](C)NP(=O)(COCCn1cnc2c(=O)[nH]c(N)nc21)OCc1ccc(C)c(F)c1.CC(=O)[C@@H](C)NP(=O)(COCCn1cnc2c(=O)[nH]c(N)nc21)OCc1cccc(Br)c1.CC(=O)[C@@H](C)NP(=O)(COCCn1cnc2c(=O)[nH]c(N)nc21)OCc1cccc(Cl)c1.CC(=O)[C@@H](C)NP(=O)(COCCn1cnc2c(=O)[nH]c(N)nc21)OCc1cccc(F)c1
InChIInChI=1S/C20H26FN6O5P.C19H24BrN6O5P.C19H24ClN6O5P.C19H24FN6O5P/c1-12-4-5-15(8-16(12)21)9-32-33(30,26-13(2)14(3)28)11-31-7-6-27-10-23-17-18(27)24-20(22)25-19(17)29;3*1-12(13(2)27)25-32(29,31-9-14-4-3-5-15(20)8-14)11-30-7-6-26-10-22-16-17(26)23-19(21)24-18(16)28/h4-5,8,10,13H,6-7,9,11H2,1-3H3,(H,26,30)(H3,22,24,25,29);3*3-5,8,10,12H,6-7,9,11H2,1-2H3,(H,25,29)(H3,21,23,24,28)/t13-,33?;3*12-,32?/m1111/s1
InChIKeyHXYWBJDWALKRMZ-HVPCPPCDSA-N
MW1957.03 g/mol
LogP8.61
Rot. Bonds44

About 2-amino-9-[2-[[(3-bromophenyl)methoxy-[[(2R)-3-oxobutan-2-yl]amino]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-chlorophenyl)methoxy-[[(2R)-3-oxobutan-2-yl]amino]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluoro-4-methylphenyl)methoxy-[[(2R)-3-oxobutan-2-yl]amino]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluorophenyl)methoxy-[[(2R)-3-oxobutan-2-yl]amino]phosphoryl]methoxy]ethyl]-1H-purin-6-one

2-amino-9-[2-[[(3-bromophenyl)methoxy-[[(2R)-3-oxobutan-2-yl]amino]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-chlorophenyl)methoxy-[[(2R)-3-oxobutan-2-yl]amino]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluoro-4-methylphenyl)methoxy-[[(2R)-3-oxobutan-2-yl]amino]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluorophenyl)methoxy-[[(2R)-3-oxobutan-2-yl]amino]phosphoryl]methoxy]ethyl]-1H-purin-6-one (PubChem CID 158620844) has the molecular formula C77H98BrClF2N24O20P4 and a molecular weight of 1957.03 g/mol. Its IUPAC name is 2-amino-9-[2-[[(3-bromophenyl)methoxy-[[(2R)-3-oxobutan-2-yl]amino]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-chlorophenyl)methoxy-[[(2R)-3-oxobutan-2-yl]amino]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluoro-4-methylphenyl)methoxy-[[(2R)-3-oxobutan-2-yl]amino]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluorophenyl)methoxy-[[(2R)-3-oxobutan-2-yl]amino]phosphoryl]methoxy]ethyl]-1H-purin-6-one.

Molecular Properties

Compound Name2-amino-9-[2-[[(3-bromophenyl)methoxy-[[(2R)-3-oxobutan-2-yl]amino]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-chlorophenyl)methoxy-[[(2R)-3-oxobutan-2-yl]amino]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluoro-4-methylphenyl)methoxy-[[(2R)-3-oxobutan-2-yl]amino]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluorophenyl)methoxy-[[(2R)-3-oxobutan-2-yl]amino]phosphoryl]methoxy]ethyl]-1H-purin-6-one
PubChem CID158620844
Molecular FormulaC77H98BrClF2N24O20P4
Molecular Weight1957.03 g/mol
Exact Mass1954.52
IUPAC Name2-amino-9-[2-[[(3-bromophenyl)methoxy-[[(2R)-3-oxobutan-2-yl]amino]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-chlorophenyl)methoxy-[[(2R)-3-oxobutan-2-yl]amino]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluoro-4-methylphenyl)methoxy-[[(2R)-3-oxobutan-2-yl]amino]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluorophenyl)methoxy-[[(2R)-3-oxobutan-2-yl]amino]phosphoryl]methoxy]ethyl]-1H-purin-6-one
SMILESCC(=O)[C@@H](C)NP(=O)(COCCn1cnc2c(=O)[nH]c(N)nc21)OCc1ccc(C)c(F)c1.CC(=O)[C@@H](C)NP(=O)(COCCn1cnc2c(=O)[nH]c(N)nc21)OCc1cccc(Br)c1.CC(=O)[C@@H](C)NP(=O)(COCCn1cnc2c(=O)[nH]c(N)nc21)OCc1cccc(Cl)c1.CC(=O)[C@@H](C)NP(=O)(COCCn1cnc2c(=O)[nH]c(N)nc21)OCc1cccc(F)c1
InChIInChI=1S/C20H26FN6O5P.C19H24BrN6O5P.C19H24ClN6O5P.C19H24FN6O5P/c1-12-4-5-15(8-16(12)21)9-32-33(30,26-13(2)14(3)28)11-31-7-6-27-10-23-17-18(27)24-20(22)25-19(17)29;3*1-12(13(2)27)25-32(29,31-9-14-4-3-5-15(20)8-14)11-30-7-6-26-10-22-16-17(26)23-19(21)24-18(16)28/h4-5,8,10,13H,6-7,9,11H2,1-3H3,(H,26,30)(H3,22,24,25,29);3*3-5,8,10,12H,6-7,9,11H2,1-2H3,(H,25,29)(H3,21,23,24,28)/t13-,33?;3*12-,32?/m1111/s1
InChIKeyHXYWBJDWALKRMZ-HVPCPPCDSA-N
XLogP8.61
TPSA616.88 Ų
H-Bond Donors12
H-Bond Acceptors36
Rotatable Bonds44
Heavy Atoms129
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001957.03
LogP ≤ 58.61
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1036

Computed Properties (RDKit)

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

Analyze 2-amino-9-[2-[[(3-bromophenyl)methoxy-[[(2R)-3-oxobutan-2-yl]amino]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-chlorophenyl)methoxy-[[(2R)-3-oxobutan-2-yl]amino]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluoro-4-methylphenyl)methoxy-[[(2R)-3-oxobutan-2-yl]amino]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluorophenyl)methoxy-[[(2R)-3-oxobutan-2-yl]amino]phosphoryl]methoxy]ethyl]-1H-purin-6-one with MolForge

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Related Compounds

2-amino-9-[2-[[(3-bromophenyl)methoxy-[(5-cyclohexyl-2-methylidene-1,3-dioxol-4-yl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-bromophenyl)methoxy-[[5-(3,3-difluorocyclopentyl)-2-methylidene-1,3-dioxol-4-yl]methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-bromophenyl)methoxy-[[2-methylidene-5-(4-methylphenyl)-1,3-dioxol-4-yl]methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-bromophenyl)methoxy-[(2-methylidene-5-phenyl-1,3-dioxol-4-yl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one
CID 162217656
2-amino-9-[2-[[(3-chlorophenyl)methoxy-[(5-cyclohexyl-2-methylidene-1,3-dioxol-4-yl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-chlorophenyl)methoxy-[[5-(3,3-difluorocyclopentyl)-2-methylidene-1,3-dioxol-4-yl]methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-chlorophenyl)methoxy-[[2-methylidene-5-(4-methylphenyl)-1,3-dioxol-4-yl]methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-chlorophenyl)methoxy-[(2-methylidene-5-phenyl-1,3-dioxol-4-yl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one
CID 163967252
2-amino-9-[2-[[(3-bromophenyl)methoxy-(3-octadecoxy-2-phenylmethoxypropoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-chlorophenyl)methoxy-(2-phenylmethoxybutoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluorophenyl)methoxy-(2-phenylmethoxybutoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[phenylmethoxy(2-phenylmethoxybutoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one;methane
CID 157145281
2-amino-9-[2-[[(3-bromophenyl)methoxy-(2-phenylmethoxybutoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-chlorophenyl)methoxy-(2-phenylmethoxybutoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluoro-4-methylphenyl)methoxy-(2-phenylmethoxybutoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluorophenyl)methoxy-(2-phenylmethoxybutoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one
CID 157196104
2-amino-9-[2-[[(3-bromophenyl)methoxy-(2-phenylmethoxybutoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-chlorophenyl)methoxy-(2-phenylmethoxybutoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluoro-4-methylphenyl)methoxy-(2-phenylmethoxybutoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluorophenyl)methoxy-(2-phenylmethoxybutoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[phenylmethoxy(2-phenylmethoxybutoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one
CID 157242983
2-amino-9-[2-[[4-(4-bromophenyl)-2-oxo-1,3,2lambda5-dioxaphosphinan-2-yl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[4-(4-chlorophenyl)-2-oxo-1,3,2lambda5-dioxaphosphinan-2-yl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[4-(4-fluorophenyl)-2-oxo-1,3,2lambda5-dioxaphosphinan-2-yl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[(2-oxo-4-phenyl-1,3,2lambda5-dioxaphosphinan-2-yl)methoxy]ethyl]-1H-purin-6-one
CID 157319284
2-amino-9-[2-[[[5-(4-chlorophenyl)-2-methylidene-1,3-dioxol-4-yl]methoxy-[(4-methylphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[[5-(3-fluoro-4-methylphenyl)-2-methylidene-1,3-dioxol-4-yl]methoxy-[(4-methylphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluorophenyl)methoxy-[(2-methylidene-1,3-dioxol-4-yl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluorophenyl)methoxy-[(5-methyl-2-methylidene-1,3-dioxol-4-yl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[[5-(4-fluorophenyl)-2-methylidene-1,3-dioxol-4-yl]methoxy-[(4-methylphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one
CID 157392552
2-amino-9-[2-[[(3-chloro-4-methylphenyl)methoxy-[[(2S)-3-oxobutan-2-yl]amino]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluoro-4-methylphenyl)methoxy-[[(2S)-3-oxobutan-2-yl]amino]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(4-methylphenyl)methoxy-[[(2S)-3-oxobutan-2-yl]amino]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(4-methylsulfonylphenyl)methoxy-[[(2S)-3-oxobutan-2-yl]amino]phosphoryl]methoxy]ethyl]-1H-purin-6-one
CID 157452881
2-amino-9-[2-[[(3-chloro-4-methylphenyl)methoxy-(3-oxobutan-2-ylamino)phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluoro-4-methylphenyl)methoxy-(3-oxobutan-2-ylamino)phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(4-methylphenyl)methoxy-(3-oxobutan-2-ylamino)phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(4-methylsulfonylphenyl)methoxy-(3-oxobutan-2-ylamino)phosphoryl]methoxy]ethyl]-1H-purin-6-one
CID 157452882
2-amino-9-[2-[[(3-chloro-4-methylphenyl)methoxy-[[(2R)-3-oxobutan-2-yl]amino]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluoro-4-methylphenyl)methoxy-[[(2R)-3-oxobutan-2-yl]amino]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(4-methylphenyl)methoxy-[[(2R)-3-oxobutan-2-yl]amino]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(4-methylsulfonylphenyl)methoxy-[[(2R)-3-oxobutan-2-yl]amino]phosphoryl]methoxy]ethyl]-1H-purin-6-one
CID 157452883
2-amino-9-[2-[[(3-bromophenyl)methoxy-[[5-(hydroxymethyl)-2-methylidene-1,3-dioxol-4-yl]methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-bromophenyl)methoxy-[(2-methylidene-1,3-dioxol-4-yl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-bromophenyl)methoxy-[(5-methyl-2-methylidene-1,3-dioxol-4-yl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-chlorophenyl)methoxy-[[5-(4-chlorophenyl)-2-methylidene-1,3-dioxol-4-yl]methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one
CID 157530002
2-amino-9-[2-[[(3-bromophenyl)methoxy-[[(2R)-3-oxobutan-2-yl]amino]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-chloro-4-methylphenyl)methoxy-[[(2R)-3-oxobutan-2-yl]amino]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluoro-4-methylphenyl)methoxy-[[(2R)-3-oxobutan-2-yl]amino]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(4-methylsulfonylphenyl)methoxy-[[(2R)-3-oxobutan-2-yl]amino]phosphoryl]methoxy]ethyl]-1H-purin-6-one
CID 157551209

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[2-[[(3-bromophenyl)methoxy-[[(2R)-3-oxobutan-2-yl]amino]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-chlorophenyl)methoxy-[[(2R)-3-oxobutan-2-yl]amino]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluoro-4-methylphenyl)methoxy-[[(2R)-3-oxobutan-2-yl]amino]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluorophenyl)methoxy-[[(2R)-3-oxobutan-2-yl]amino]phosphoryl]methoxy]ethyl]-1H-purin-6-one?
The IUPAC name of 2-amino-9-[2-[[(3-bromophenyl)methoxy-[[(2R)-3-oxobutan-2-yl]amino]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-chlorophenyl)methoxy-[[(2R)-3-oxobutan-2-yl]amino]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluoro-4-methylphenyl)methoxy-[[(2R)-3-oxobutan-2-yl]amino]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluorophenyl)methoxy-[[(2R)-3-oxobutan-2-yl]amino]phosphoryl]methoxy]ethyl]-1H-purin-6-one (CID 158620844) is 2-amino-9-[2-[[(3-bromophenyl)methoxy-[[(2R)-3-oxobutan-2-yl]amino]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-chlorophenyl)methoxy-[[(2R)-3-oxobutan-2-yl]amino]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluoro-4-methylphenyl)methoxy-[[(2R)-3-oxobutan-2-yl]amino]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluorophenyl)methoxy-[[(2R)-3-oxobutan-2-yl]amino]phosphoryl]methoxy]ethyl]-1H-purin-6-one.
What is the SMILES notation for 2-amino-9-[2-[[(3-bromophenyl)methoxy-[[(2R)-3-oxobutan-2-yl]amino]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-chlorophenyl)methoxy-[[(2R)-3-oxobutan-2-yl]amino]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluoro-4-methylphenyl)methoxy-[[(2R)-3-oxobutan-2-yl]amino]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluorophenyl)methoxy-[[(2R)-3-oxobutan-2-yl]amino]phosphoryl]methoxy]ethyl]-1H-purin-6-one?
The canonical SMILES for 2-amino-9-[2-[[(3-bromophenyl)methoxy-[[(2R)-3-oxobutan-2-yl]amino]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-chlorophenyl)methoxy-[[(2R)-3-oxobutan-2-yl]amino]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluoro-4-methylphenyl)methoxy-[[(2R)-3-oxobutan-2-yl]amino]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluorophenyl)methoxy-[[(2R)-3-oxobutan-2-yl]amino]phosphoryl]methoxy]ethyl]-1H-purin-6-one is CC(=O)[C@@H](C)NP(=O)(COCCn1cnc2c(=O)[nH]c(N)nc21)OCc1ccc(C)c(F)c1.CC(=O)[C@@H](C)NP(=O)(COCCn1cnc2c(=O)[nH]c(N)nc21)OCc1cccc(Br)c1.CC(=O)[C@@H](C)NP(=O)(COCCn1cnc2c(=O)[nH]c(N)nc21)OCc1cccc(Cl)c1.CC(=O)[C@@H](C)NP(=O)(COCCn1cnc2c(=O)[nH]c(N)nc21)OCc1cccc(F)c1.
What is the InChIKey of 2-amino-9-[2-[[(3-bromophenyl)methoxy-[[(2R)-3-oxobutan-2-yl]amino]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-chlorophenyl)methoxy-[[(2R)-3-oxobutan-2-yl]amino]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluoro-4-methylphenyl)methoxy-[[(2R)-3-oxobutan-2-yl]amino]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluorophenyl)methoxy-[[(2R)-3-oxobutan-2-yl]amino]phosphoryl]methoxy]ethyl]-1H-purin-6-one?
The InChIKey is HXYWBJDWALKRMZ-HVPCPPCDSA-N. The full InChI is InChI=1S/C20H26FN6O5P.C19H24BrN6O5P.C19H24ClN6O5P.C19H24FN6O5P/c1-12-4-5-15(8-16(12)21)9-32-33(30,26-13(2)14(3)28)11-31-7-6-27-10-23-17-18(27)24-20(22)25-19(17)29;3*1-12(13(2)27)25-32(29,31-9-14-4-3-5-15(20)8-14)11-30-7-6-26-10-22-16-17(26)23-19(21)24-18(16)28/h4-5,8,10,13H,6-7,9,11H2,1-3H3,(H,26,30)(H3,22,24,25,29);3*3-5,8,10,12H,6-7,9,11H2,1-2H3,(H,25,29)(H3,21,23,24,28)/t13-,33?;3*12-,32?/m1111/s1.
What are the key properties of 2-amino-9-[2-[[(3-bromophenyl)methoxy-[[(2R)-3-oxobutan-2-yl]amino]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-chlorophenyl)methoxy-[[(2R)-3-oxobutan-2-yl]amino]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluoro-4-methylphenyl)methoxy-[[(2R)-3-oxobutan-2-yl]amino]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluorophenyl)methoxy-[[(2R)-3-oxobutan-2-yl]amino]phosphoryl]methoxy]ethyl]-1H-purin-6-one?
2-amino-9-[2-[[(3-bromophenyl)methoxy-[[(2R)-3-oxobutan-2-yl]amino]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-chlorophenyl)methoxy-[[(2R)-3-oxobutan-2-yl]amino]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluoro-4-methylphenyl)methoxy-[[(2R)-3-oxobutan-2-yl]amino]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluorophenyl)methoxy-[[(2R)-3-oxobutan-2-yl]amino]phosphoryl]methoxy]ethyl]-1H-purin-6-one has a molecular weight of 1957.03 g/mol, XLogP of 8.61, 44 rotatable bonds, 12 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-9-[2-[[(3-bromophenyl)methoxy-[[(2R)-3-oxobutan-2-yl]amino]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-chlorophenyl)methoxy-[[(2R)-3-oxobutan-2-yl]amino]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluoro-4-methylphenyl)methoxy-[[(2R)-3-oxobutan-2-yl]amino]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluorophenyl)methoxy-[[(2R)-3-oxobutan-2-yl]amino]phosphoryl]methoxy]ethyl]-1H-purin-6-one is sourced from PubChem (CID 158620844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).