2-amino-9-[2-[[(3-chloro-4-methylphenyl)methoxy-[(2-methyl-3-oxobutan-2-yl)amino]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluoro-4-methylphenyl)methoxy-[(2-methyl-3-oxobutan-2-yl)amino]phosphoryl]methoxy]ethyl]-1H-purin-6-one;ethyl 2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(4-methylsulfonylphenyl)methoxy]phosphoryl]amino]-2-methylpropanoate

C64H87ClFN18O18P3S — CID 158137515

IUPAC2-amino-9-[2-[[(3-chloro-4-methylphenyl)methoxy-[(2-methyl-3-oxobutan-2-yl)amino]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluoro-4-methylphenyl)methoxy-[(2-methyl-3-oxobutan-2-yl)amino]phosphoryl]methoxy]ethyl]-1H-purin-6-one;ethyl 2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(4-methylsulfonylphenyl)methoxy]phosphoryl]amino]-2-methylpropanoate
SMILESCC(=O)C(C)(C)NP(=O)(COCCn1cnc2c(=O)[nH]c(N)nc21)OCc1ccc(C)c(Cl)c1.CC(=O)C(C)(C)NP(=O)(COCCn1cnc2c(=O)[nH]c(N)nc21)OCc1ccc(C)c(F)c1.CCOC(=O)C(C)(C)NP(=O)(COCCn1cnc2c(=O)[nH]c(N)nc21)OCc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C22H31N6O8PS.C21H28ClN6O5P.C21H28FN6O5P/c1-5-35-20(30)22(2,3)27-37(31,36-12-15-6-8-16(9-7-15)38(4,32)33)14-34-11-10-28-13-24-17-18(28)25-21(23)26-19(17)29;2*1-13-5-6-15(9-16(13)22)10-33-34(31,27-21(3,4)14(2)29)12-32-8-7-28-11-24-17-18(28)25-20(23)26-19(17)30/h6-9,13H,5,10-12,14H2,1-4H3,(H,27,31)(H3,23,25,26,29);2*5-6,9,11H,7-8,10,12H2,1-4H3,(H,27,31)(H3,23,25,26,30)
InChIKeyFTNJNDCQCJXKKR-UHFFFAOYSA-N
MW1575.95 g/mol
LogP6.92
Rot. Bonds35

About 2-amino-9-[2-[[(3-chloro-4-methylphenyl)methoxy-[(2-methyl-3-oxobutan-2-yl)amino]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluoro-4-methylphenyl)methoxy-[(2-methyl-3-oxobutan-2-yl)amino]phosphoryl]methoxy]ethyl]-1H-purin-6-one;ethyl 2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(4-methylsulfonylphenyl)methoxy]phosphoryl]amino]-2-methylpropanoate

2-amino-9-[2-[[(3-chloro-4-methylphenyl)methoxy-[(2-methyl-3-oxobutan-2-yl)amino]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluoro-4-methylphenyl)methoxy-[(2-methyl-3-oxobutan-2-yl)amino]phosphoryl]methoxy]ethyl]-1H-purin-6-one;ethyl 2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(4-methylsulfonylphenyl)methoxy]phosphoryl]amino]-2-methylpropanoate (PubChem CID 158137515) has the molecular formula C64H87ClFN18O18P3S and a molecular weight of 1575.95 g/mol. Its IUPAC name is 2-amino-9-[2-[[(3-chloro-4-methylphenyl)methoxy-[(2-methyl-3-oxobutan-2-yl)amino]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluoro-4-methylphenyl)methoxy-[(2-methyl-3-oxobutan-2-yl)amino]phosphoryl]methoxy]ethyl]-1H-purin-6-one;ethyl 2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(4-methylsulfonylphenyl)methoxy]phosphoryl]amino]-2-methylpropanoate.

Molecular Properties

Compound Name2-amino-9-[2-[[(3-chloro-4-methylphenyl)methoxy-[(2-methyl-3-oxobutan-2-yl)amino]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluoro-4-methylphenyl)methoxy-[(2-methyl-3-oxobutan-2-yl)amino]phosphoryl]methoxy]ethyl]-1H-purin-6-one;ethyl 2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(4-methylsulfonylphenyl)methoxy]phosphoryl]amino]-2-methylpropanoate
PubChem CID158137515
Molecular FormulaC64H87ClFN18O18P3S
Molecular Weight1575.95 g/mol
Exact Mass1574.51
IUPAC Name2-amino-9-[2-[[(3-chloro-4-methylphenyl)methoxy-[(2-methyl-3-oxobutan-2-yl)amino]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluoro-4-methylphenyl)methoxy-[(2-methyl-3-oxobutan-2-yl)amino]phosphoryl]methoxy]ethyl]-1H-purin-6-one;ethyl 2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(4-methylsulfonylphenyl)methoxy]phosphoryl]amino]-2-methylpropanoate
SMILESCC(=O)C(C)(C)NP(=O)(COCCn1cnc2c(=O)[nH]c(N)nc21)OCc1ccc(C)c(Cl)c1.CC(=O)C(C)(C)NP(=O)(COCCn1cnc2c(=O)[nH]c(N)nc21)OCc1ccc(C)c(F)c1.CCOC(=O)C(C)(C)NP(=O)(COCCn1cnc2c(=O)[nH]c(N)nc21)OCc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C22H31N6O8PS.C21H28ClN6O5P.C21H28FN6O5P/c1-5-35-20(30)22(2,3)27-37(31,36-12-15-6-8-16(9-7-15)38(4,32)33)14-34-11-10-28-13-24-17-18(28)25-21(23)26-19(17)29;2*1-13-5-6-15(9-16(13)22)10-33-34(31,27-21(3,4)14(2)29)12-32-8-7-28-11-24-17-18(28)25-20(23)26-19(17)30/h6-9,13H,5,10-12,14H2,1-4H3,(H,27,31)(H3,23,25,26,29);2*5-6,9,11H,7-8,10,12H2,1-4H3,(H,27,31)(H3,23,25,26,30)
InChIKeyFTNJNDCQCJXKKR-UHFFFAOYSA-N
XLogP6.92
TPSA506.03 Ų
H-Bond Donors9
H-Bond Acceptors30
Rotatable Bonds35
Heavy Atoms106
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001575.95
LogP ≤ 56.92
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1030

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-chloro-4-methylphenyl)methoxy-[(2-methyl-3-oxobutan-2-yl)amino]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluoro-4-methylphenyl)methoxy-[(2-methyl-3-oxobutan-2-yl)amino]phosphoryl]methoxy]ethyl]-1H-purin-6-one;ethyl 2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(4-methylsulfonylphenyl)methoxy]phosphoryl]amino]-2-methylpropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[2-[[(3-chloro-4-methylphenyl)methoxy-[(2-methyl-3-oxobutan-2-yl)amino]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluoro-4-methylphenyl)methoxy-[(2-methyl-3-oxobutan-2-yl)amino]phosphoryl]methoxy]ethyl]-1H-purin-6-one;ethyl 2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(4-methylsulfonylphenyl)methoxy]phosphoryl]amino]-2-methylpropanoate?
The IUPAC name of 2-amino-9-[2-[[(3-chloro-4-methylphenyl)methoxy-[(2-methyl-3-oxobutan-2-yl)amino]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluoro-4-methylphenyl)methoxy-[(2-methyl-3-oxobutan-2-yl)amino]phosphoryl]methoxy]ethyl]-1H-purin-6-one;ethyl 2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(4-methylsulfonylphenyl)methoxy]phosphoryl]amino]-2-methylpropanoate (CID 158137515) is 2-amino-9-[2-[[(3-chloro-4-methylphenyl)methoxy-[(2-methyl-3-oxobutan-2-yl)amino]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluoro-4-methylphenyl)methoxy-[(2-methyl-3-oxobutan-2-yl)amino]phosphoryl]methoxy]ethyl]-1H-purin-6-one;ethyl 2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(4-methylsulfonylphenyl)methoxy]phosphoryl]amino]-2-methylpropanoate.
What is the SMILES notation for 2-amino-9-[2-[[(3-chloro-4-methylphenyl)methoxy-[(2-methyl-3-oxobutan-2-yl)amino]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluoro-4-methylphenyl)methoxy-[(2-methyl-3-oxobutan-2-yl)amino]phosphoryl]methoxy]ethyl]-1H-purin-6-one;ethyl 2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(4-methylsulfonylphenyl)methoxy]phosphoryl]amino]-2-methylpropanoate?
The canonical SMILES for 2-amino-9-[2-[[(3-chloro-4-methylphenyl)methoxy-[(2-methyl-3-oxobutan-2-yl)amino]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluoro-4-methylphenyl)methoxy-[(2-methyl-3-oxobutan-2-yl)amino]phosphoryl]methoxy]ethyl]-1H-purin-6-one;ethyl 2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(4-methylsulfonylphenyl)methoxy]phosphoryl]amino]-2-methylpropanoate is CC(=O)C(C)(C)NP(=O)(COCCn1cnc2c(=O)[nH]c(N)nc21)OCc1ccc(C)c(Cl)c1.CC(=O)C(C)(C)NP(=O)(COCCn1cnc2c(=O)[nH]c(N)nc21)OCc1ccc(C)c(F)c1.CCOC(=O)C(C)(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-chloro-4-methylphenyl)methoxy-[(2-methyl-3-oxobutan-2-yl)amino]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluoro-4-methylphenyl)methoxy-[(2-methyl-3-oxobutan-2-yl)amino]phosphoryl]methoxy]ethyl]-1H-purin-6-one;ethyl 2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(4-methylsulfonylphenyl)methoxy]phosphoryl]amino]-2-methylpropanoate?
The InChIKey is FTNJNDCQCJXKKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N6O8PS.C21H28ClN6O5P.C21H28FN6O5P/c1-5-35-20(30)22(2,3)27-37(31,36-12-15-6-8-16(9-7-15)38(4,32)33)14-34-11-10-28-13-24-17-18(28)25-21(23)26-19(17)29;2*1-13-5-6-15(9-16(13)22)10-33-34(31,27-21(3,4)14(2)29)12-32-8-7-28-11-24-17-18(28)25-20(23)26-19(17)30/h6-9,13H,5,10-12,14H2,1-4H3,(H,27,31)(H3,23,25,26,29);2*5-6,9,11H,7-8,10,12H2,1-4H3,(H,27,31)(H3,23,25,26,30).
What are the key properties of 2-amino-9-[2-[[(3-chloro-4-methylphenyl)methoxy-[(2-methyl-3-oxobutan-2-yl)amino]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluoro-4-methylphenyl)methoxy-[(2-methyl-3-oxobutan-2-yl)amino]phosphoryl]methoxy]ethyl]-1H-purin-6-one;ethyl 2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(4-methylsulfonylphenyl)methoxy]phosphoryl]amino]-2-methylpropanoate?
2-amino-9-[2-[[(3-chloro-4-methylphenyl)methoxy-[(2-methyl-3-oxobutan-2-yl)amino]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluoro-4-methylphenyl)methoxy-[(2-methyl-3-oxobutan-2-yl)amino]phosphoryl]methoxy]ethyl]-1H-purin-6-one;ethyl 2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(4-methylsulfonylphenyl)methoxy]phosphoryl]amino]-2-methylpropanoate has a molecular weight of 1575.95 g/mol, XLogP of 6.92, 35 rotatable bonds, 9 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-9-[2-[[(3-chloro-4-methylphenyl)methoxy-[(2-methyl-3-oxobutan-2-yl)amino]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluoro-4-methylphenyl)methoxy-[(2-methyl-3-oxobutan-2-yl)amino]phosphoryl]methoxy]ethyl]-1H-purin-6-one;ethyl 2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(4-methylsulfonylphenyl)methoxy]phosphoryl]amino]-2-methylpropanoate is sourced from PubChem (CID 158137515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).