2-amino-9-[2-[[(3-bromophenyl)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;ethyl (2S)-2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-chloro-4-methylphenyl)methoxy]phosphoryl]amino]propanoate;ethyl (2S)-2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(4-methylsulfonylphenyl)methoxy]phosphoryl]amino]propanoate;methane

C82H111BrClFN24O24P4S — CID 158583334

IUPAC2-amino-9-[2-[[(3-bromophenyl)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;ethyl (2S)-2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-chloro-4-methylphenyl)methoxy]phosphoryl]amino]propanoate;ethyl (2S)-2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(4-methylsulfonylphenyl)methoxy]phosphoryl]amino]propanoate;methane
SMILESC.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.CCOC(=O)[C@H](C)NP(=O)(COCCn1cnc2c(=O)[nH]c(N)nc21)OCc1ccc(C)c(Cl)c1.CCOC(=O)[C@H](C)NP(=O)(COCCn1cnc2c(=O)[nH]c(N)nc21)OCc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C21H28ClN6O6P.C21H29N6O8PS.C20H26FN6O5P.C19H24BrN6O5P.CH4/c1-4-33-20(30)14(3)27-35(31,34-10-15-6-5-13(2)16(22)9-15)12-32-8-7-28-11-24-17-18(28)25-21(23)26-19(17)29;1-4-34-20(29)14(2)26-36(30,35-11-15-5-7-16(8-6-15)37(3,31)32)13-33-10-9-27-12-23-17-18(27)24-21(22)25-19(17)28;1-12-4-5-15(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;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;/h5-6,9,11,14H,4,7-8,10,12H2,1-3H3,(H,27,31)(H3,23,25,26,29);5-8,12,14H,4,9-11,13H2,1-3H3,(H,26,30)(H3,22,24,25,28);4-5,8,10,13H,6-7,9,11H2,1-3H3,(H,26,30)(H3,22,24,25,29);3-5,8,10,12H,6-7,9,11H2,1-2H3,(H,25,29)(H3,21,23,24,28);1H4/t14-,35?;14-,36?;13-,33?;12-,32?;/m0000./s1
InChIKeyHTNDNLDEZQNJDC-UNCUDLRBSA-N
MW2107.25 g/mol
LogP8.77
Rot. Bonds47

About 2-amino-9-[2-[[(3-bromophenyl)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;ethyl (2S)-2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-chloro-4-methylphenyl)methoxy]phosphoryl]amino]propanoate;ethyl (2S)-2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(4-methylsulfonylphenyl)methoxy]phosphoryl]amino]propanoate;methane

2-amino-9-[2-[[(3-bromophenyl)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;ethyl (2S)-2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-chloro-4-methylphenyl)methoxy]phosphoryl]amino]propanoate;ethyl (2S)-2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(4-methylsulfonylphenyl)methoxy]phosphoryl]amino]propanoate;methane (PubChem CID 158583334) has the molecular formula C82H111BrClFN24O24P4S and a molecular weight of 2107.25 g/mol. Its IUPAC name is 2-amino-9-[2-[[(3-bromophenyl)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;ethyl (2S)-2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-chloro-4-methylphenyl)methoxy]phosphoryl]amino]propanoate;ethyl (2S)-2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(4-methylsulfonylphenyl)methoxy]phosphoryl]amino]propanoate;methane.

Molecular Properties

Compound Name2-amino-9-[2-[[(3-bromophenyl)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;ethyl (2S)-2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-chloro-4-methylphenyl)methoxy]phosphoryl]amino]propanoate;ethyl (2S)-2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(4-methylsulfonylphenyl)methoxy]phosphoryl]amino]propanoate;methane
PubChem CID158583334
Molecular FormulaC82H111BrClFN24O24P4S
Molecular Weight2107.25 g/mol
Exact Mass2104.57
IUPAC Name2-amino-9-[2-[[(3-bromophenyl)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;ethyl (2S)-2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-chloro-4-methylphenyl)methoxy]phosphoryl]amino]propanoate;ethyl (2S)-2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(4-methylsulfonylphenyl)methoxy]phosphoryl]amino]propanoate;methane
SMILESC.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.CCOC(=O)[C@H](C)NP(=O)(COCCn1cnc2c(=O)[nH]c(N)nc21)OCc1ccc(C)c(Cl)c1.CCOC(=O)[C@H](C)NP(=O)(COCCn1cnc2c(=O)[nH]c(N)nc21)OCc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C21H28ClN6O6P.C21H29N6O8PS.C20H26FN6O5P.C19H24BrN6O5P.CH4/c1-4-33-20(30)14(3)27-35(31,34-10-15-6-5-13(2)16(22)9-15)12-32-8-7-28-11-24-17-18(28)25-21(23)26-19(17)29;1-4-34-20(29)14(2)26-36(30,35-11-15-5-7-16(8-6-15)37(3,31)32)13-33-10-9-27-12-23-17-18(27)24-21(22)25-19(17)28;1-12-4-5-15(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;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;/h5-6,9,11,14H,4,7-8,10,12H2,1-3H3,(H,27,31)(H3,23,25,26,29);5-8,12,14H,4,9-11,13H2,1-3H3,(H,26,30)(H3,22,24,25,28);4-5,8,10,13H,6-7,9,11H2,1-3H3,(H,26,30)(H3,22,24,25,29);3-5,8,10,12H,6-7,9,11H2,1-2H3,(H,25,29)(H3,21,23,24,28);1H4/t14-,35?;14-,36?;13-,33?;12-,32?;/m0000./s1
InChIKeyHTNDNLDEZQNJDC-UNCUDLRBSA-N
XLogP8.77
TPSA669.48 Ų
H-Bond Donors12
H-Bond Acceptors40
Rotatable Bonds47
Heavy Atoms138
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002107.25
LogP ≤ 58.77
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1040

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-[[(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;ethyl (2S)-2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-chloro-4-methylphenyl)methoxy]phosphoryl]amino]propanoate;ethyl (2S)-2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(4-methylsulfonylphenyl)methoxy]phosphoryl]amino]propanoate;methane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[2-[[(3-bromophenyl)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;ethyl (2S)-2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-chloro-4-methylphenyl)methoxy]phosphoryl]amino]propanoate;ethyl (2S)-2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(4-methylsulfonylphenyl)methoxy]phosphoryl]amino]propanoate;methane?
The IUPAC name of 2-amino-9-[2-[[(3-bromophenyl)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;ethyl (2S)-2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-chloro-4-methylphenyl)methoxy]phosphoryl]amino]propanoate;ethyl (2S)-2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(4-methylsulfonylphenyl)methoxy]phosphoryl]amino]propanoate;methane (CID 158583334) is 2-amino-9-[2-[[(3-bromophenyl)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;ethyl (2S)-2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-chloro-4-methylphenyl)methoxy]phosphoryl]amino]propanoate;ethyl (2S)-2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(4-methylsulfonylphenyl)methoxy]phosphoryl]amino]propanoate;methane.
What is the SMILES notation for 2-amino-9-[2-[[(3-bromophenyl)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;ethyl (2S)-2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-chloro-4-methylphenyl)methoxy]phosphoryl]amino]propanoate;ethyl (2S)-2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(4-methylsulfonylphenyl)methoxy]phosphoryl]amino]propanoate;methane?
The canonical SMILES for 2-amino-9-[2-[[(3-bromophenyl)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;ethyl (2S)-2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-chloro-4-methylphenyl)methoxy]phosphoryl]amino]propanoate;ethyl (2S)-2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(4-methylsulfonylphenyl)methoxy]phosphoryl]amino]propanoate;methane is C.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.CCOC(=O)[C@H](C)NP(=O)(COCCn1cnc2c(=O)[nH]c(N)nc21)OCc1ccc(C)c(Cl)c1.CCOC(=O)[C@H](C)NP(=O)(COCCn1cnc2c(=O)[nH]c(N)nc21)OCc1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 2-amino-9-[2-[[(3-bromophenyl)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;ethyl (2S)-2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-chloro-4-methylphenyl)methoxy]phosphoryl]amino]propanoate;ethyl (2S)-2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(4-methylsulfonylphenyl)methoxy]phosphoryl]amino]propanoate;methane?
The InChIKey is HTNDNLDEZQNJDC-UNCUDLRBSA-N. The full InChI is InChI=1S/C21H28ClN6O6P.C21H29N6O8PS.C20H26FN6O5P.C19H24BrN6O5P.CH4/c1-4-33-20(30)14(3)27-35(31,34-10-15-6-5-13(2)16(22)9-15)12-32-8-7-28-11-24-17-18(28)25-21(23)26-19(17)29;1-4-34-20(29)14(2)26-36(30,35-11-15-5-7-16(8-6-15)37(3,31)32)13-33-10-9-27-12-23-17-18(27)24-21(22)25-19(17)28;1-12-4-5-15(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;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;/h5-6,9,11,14H,4,7-8,10,12H2,1-3H3,(H,27,31)(H3,23,25,26,29);5-8,12,14H,4,9-11,13H2,1-3H3,(H,26,30)(H3,22,24,25,28);4-5,8,10,13H,6-7,9,11H2,1-3H3,(H,26,30)(H3,22,24,25,29);3-5,8,10,12H,6-7,9,11H2,1-2H3,(H,25,29)(H3,21,23,24,28);1H4/t14-,35?;14-,36?;13-,33?;12-,32?;/m0000./s1.
What are the key properties of 2-amino-9-[2-[[(3-bromophenyl)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;ethyl (2S)-2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-chloro-4-methylphenyl)methoxy]phosphoryl]amino]propanoate;ethyl (2S)-2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(4-methylsulfonylphenyl)methoxy]phosphoryl]amino]propanoate;methane?
2-amino-9-[2-[[(3-bromophenyl)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;ethyl (2S)-2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-chloro-4-methylphenyl)methoxy]phosphoryl]amino]propanoate;ethyl (2S)-2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(4-methylsulfonylphenyl)methoxy]phosphoryl]amino]propanoate;methane has a molecular weight of 2107.25 g/mol, XLogP of 8.77, 47 rotatable bonds, 12 hydrogen bond donors, and 40 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-9-[2-[[(3-bromophenyl)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;ethyl (2S)-2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-chloro-4-methylphenyl)methoxy]phosphoryl]amino]propanoate;ethyl (2S)-2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(4-methylsulfonylphenyl)methoxy]phosphoryl]amino]propanoate;methane is sourced from PubChem (CID 158583334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).