2-amino-9-[2-[[[5-(3-fluoro-4-methylphenyl)-2-oxo-1,3-dioxol-4-yl]methoxy-[(3-fluorophenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluorophenyl)methoxy-[[5-(4-fluorophenyl)-2-oxo-1,3-dioxol-4-yl]methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one

C51H46F4N10O16P2 — CID 159356235

IUPAC2-amino-9-[2-[[[5-(3-fluoro-4-methylphenyl)-2-oxo-1,3-dioxol-4-yl]methoxy-[(3-fluorophenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluorophenyl)methoxy-[[5-(4-fluorophenyl)-2-oxo-1,3-dioxol-4-yl]methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one
SMILESCc1ccc(-c2oc(=O)oc2COP(=O)(COCCn2cnc3c(=O)[nH]c(N)nc32)OCc2cccc(F)c2)cc1F.Nc1nc2c(ncn2CCOCP(=O)(OCc2cccc(F)c2)OCc2oc(=O)oc2-c2ccc(F)cc2)c(=O)[nH]1
InChIInChI=1S/C26H24F2N5O8P.C25H22F2N5O8P/c1-15-5-6-17(10-19(15)28)22-20(40-26(35)41-22)12-39-42(36,38-11-16-3-2-4-18(27)9-16)14-37-8-7-33-13-30-21-23(33)31-25(29)32-24(21)34;26-17-6-4-16(5-7-17)21-19(39-25(34)40-21)12-38-41(35,37-11-15-2-1-3-18(27)10-15)14-36-9-8-32-13-29-20-22(32)30-24(28)31-23(20)33/h2-6,9-10,13H,7-8,11-12,14H2,1H3,(H3,29,31,32,34);1-7,10,13H,8-9,11-12,14H2,(H3,28,30,31,33)
InChIKeyLHYLCFWGTUXMHY-UHFFFAOYSA-N
MW1192.92 g/mol
LogP7.90
Rot. Bonds24

About 2-amino-9-[2-[[[5-(3-fluoro-4-methylphenyl)-2-oxo-1,3-dioxol-4-yl]methoxy-[(3-fluorophenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluorophenyl)methoxy-[[5-(4-fluorophenyl)-2-oxo-1,3-dioxol-4-yl]methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one

2-amino-9-[2-[[[5-(3-fluoro-4-methylphenyl)-2-oxo-1,3-dioxol-4-yl]methoxy-[(3-fluorophenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluorophenyl)methoxy-[[5-(4-fluorophenyl)-2-oxo-1,3-dioxol-4-yl]methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one (PubChem CID 159356235) has the molecular formula C51H46F4N10O16P2 and a molecular weight of 1192.92 g/mol. Its IUPAC name is 2-amino-9-[2-[[[5-(3-fluoro-4-methylphenyl)-2-oxo-1,3-dioxol-4-yl]methoxy-[(3-fluorophenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluorophenyl)methoxy-[[5-(4-fluorophenyl)-2-oxo-1,3-dioxol-4-yl]methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one.

Molecular Properties

Compound Name2-amino-9-[2-[[[5-(3-fluoro-4-methylphenyl)-2-oxo-1,3-dioxol-4-yl]methoxy-[(3-fluorophenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluorophenyl)methoxy-[[5-(4-fluorophenyl)-2-oxo-1,3-dioxol-4-yl]methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one
PubChem CID159356235
Molecular FormulaC51H46F4N10O16P2
Molecular Weight1192.92 g/mol
Exact Mass1192.25
IUPAC Name2-amino-9-[2-[[[5-(3-fluoro-4-methylphenyl)-2-oxo-1,3-dioxol-4-yl]methoxy-[(3-fluorophenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluorophenyl)methoxy-[[5-(4-fluorophenyl)-2-oxo-1,3-dioxol-4-yl]methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one
SMILESCc1ccc(-c2oc(=O)oc2COP(=O)(COCCn2cnc3c(=O)[nH]c(N)nc32)OCc2cccc(F)c2)cc1F.Nc1nc2c(ncn2CCOCP(=O)(OCc2cccc(F)c2)OCc2oc(=O)oc2-c2ccc(F)cc2)c(=O)[nH]1
InChIInChI=1S/C26H24F2N5O8P.C25H22F2N5O8P/c1-15-5-6-17(10-19(15)28)22-20(40-26(35)41-22)12-39-42(36,38-11-16-3-2-4-18(27)9-16)14-37-8-7-33-13-30-21-23(33)31-25(29)32-24(21)34;26-17-6-4-16(5-7-17)21-19(39-25(34)40-21)12-38-41(35,37-11-15-2-1-3-18(27)10-15)14-36-9-8-32-13-29-20-22(32)30-24(28)31-23(20)33/h2-6,9-10,13H,7-8,11-12,14H2,1H3,(H3,29,31,32,34);1-7,10,13H,8-9,11-12,14H2,(H3,28,30,31,33)
InChIKeyLHYLCFWGTUXMHY-UHFFFAOYSA-N
XLogP7.90
TPSA355.40 Ų
H-Bond Donors4
H-Bond Acceptors24
Rotatable Bonds24
Heavy Atoms83
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001192.92
LogP ≤ 57.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

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

Analyze 2-amino-9-[2-[[[5-(3-fluoro-4-methylphenyl)-2-oxo-1,3-dioxol-4-yl]methoxy-[(3-fluorophenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluorophenyl)methoxy-[[5-(4-fluorophenyl)-2-oxo-1,3-dioxol-4-yl]methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one with MolForge

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Related Compounds

2-amino-9-[2-[[(3-bromophenyl)methoxy-[[5-(4-methylphenyl)-2-oxo-1,3-dioxol-4-yl]methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one
CID 137014056
2-amino-9-[2-[[(4-methylphenyl)methoxy-[[5-(4-methylphenyl)-2-oxo-1,3-dioxol-4-yl]methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one
CID 137014441
2-amino-9-[2-[[[5-(4-chlorophenyl)-2-oxo-1,3-dioxol-4-yl]methoxy-phenylmethoxyphosphoryl]methoxy]ethyl]-1H-purin-6-one
CID 137014494
2-amino-9-[2-[[(3-chlorophenyl)methoxy-[(2-oxo-5-phenyl-1,3-dioxol-4-yl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one
CID 137014470
2-amino-9-[2-[[[5-(4-chlorophenyl)-2-oxo-1,3-dioxol-4-yl]methoxy-[(3-fluorophenyl)methoxy]phosphanyl]methoxy]ethyl]-1H-purin-6-one
CID 145046134
2-amino-9-[2-[[(3-fluoro-4-methylphenyl)methoxy-[(2-methylidene-5-phenyl-1,3-dioxol-4-yl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one
CID 136953708
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-[[[5-(4-fluorophenyl)-2-methylidene-1,3-dioxol-4-yl]methoxy-[(4-methylphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one
CID 163476567
2-amino-9-[2-[2-[(3-fluorophenyl)methoxy-[2-(4-methylphenyl)-2-oxoethoxy]phosphoryl]ethoxy]ethyl]-1H-purin-6-one
CID 136953855
2-amino-9-[2-[2-[(3-fluorophenyl)methoxy-(2-oxobutoxy)phosphoryl]ethoxy]ethyl]-1H-purin-6-one
CID 136953851
2-amino-9-[2-[[(3-fluoro-4-methoxyphenyl)methoxy-[[5-(3-fluoro-4-methylphenyl)-2-methylidene-1,3-dioxol-4-yl]methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one
CID 136953693
2-amino-9-[2-[[(5-cyclopentyl-2-oxo-1,3-dioxol-4-yl)methoxy-[(4-methylphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one
CID 136953898
2-amino-9-[2-[[(3-fluoro-4-methoxyphenyl)methoxy-[[5-(4-fluorophenyl)-2-oxo-1,3-dioxol-4-yl]methoxy]phosphanyl]methoxy]ethyl]-1H-purin-6-one
CID 145046122

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[2-[[[5-(3-fluoro-4-methylphenyl)-2-oxo-1,3-dioxol-4-yl]methoxy-[(3-fluorophenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluorophenyl)methoxy-[[5-(4-fluorophenyl)-2-oxo-1,3-dioxol-4-yl]methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one?
The IUPAC name of 2-amino-9-[2-[[[5-(3-fluoro-4-methylphenyl)-2-oxo-1,3-dioxol-4-yl]methoxy-[(3-fluorophenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluorophenyl)methoxy-[[5-(4-fluorophenyl)-2-oxo-1,3-dioxol-4-yl]methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one (CID 159356235) is 2-amino-9-[2-[[[5-(3-fluoro-4-methylphenyl)-2-oxo-1,3-dioxol-4-yl]methoxy-[(3-fluorophenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluorophenyl)methoxy-[[5-(4-fluorophenyl)-2-oxo-1,3-dioxol-4-yl]methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one.
What is the SMILES notation for 2-amino-9-[2-[[[5-(3-fluoro-4-methylphenyl)-2-oxo-1,3-dioxol-4-yl]methoxy-[(3-fluorophenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluorophenyl)methoxy-[[5-(4-fluorophenyl)-2-oxo-1,3-dioxol-4-yl]methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one?
The canonical SMILES for 2-amino-9-[2-[[[5-(3-fluoro-4-methylphenyl)-2-oxo-1,3-dioxol-4-yl]methoxy-[(3-fluorophenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluorophenyl)methoxy-[[5-(4-fluorophenyl)-2-oxo-1,3-dioxol-4-yl]methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one is Cc1ccc(-c2oc(=O)oc2COP(=O)(COCCn2cnc3c(=O)[nH]c(N)nc32)OCc2cccc(F)c2)cc1F.Nc1nc2c(ncn2CCOCP(=O)(OCc2cccc(F)c2)OCc2oc(=O)oc2-c2ccc(F)cc2)c(=O)[nH]1.
What is the InChIKey of 2-amino-9-[2-[[[5-(3-fluoro-4-methylphenyl)-2-oxo-1,3-dioxol-4-yl]methoxy-[(3-fluorophenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluorophenyl)methoxy-[[5-(4-fluorophenyl)-2-oxo-1,3-dioxol-4-yl]methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one?
The InChIKey is LHYLCFWGTUXMHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F2N5O8P.C25H22F2N5O8P/c1-15-5-6-17(10-19(15)28)22-20(40-26(35)41-22)12-39-42(36,38-11-16-3-2-4-18(27)9-16)14-37-8-7-33-13-30-21-23(33)31-25(29)32-24(21)34;26-17-6-4-16(5-7-17)21-19(39-25(34)40-21)12-38-41(35,37-11-15-2-1-3-18(27)10-15)14-36-9-8-32-13-29-20-22(32)30-24(28)31-23(20)33/h2-6,9-10,13H,7-8,11-12,14H2,1H3,(H3,29,31,32,34);1-7,10,13H,8-9,11-12,14H2,(H3,28,30,31,33).
What are the key properties of 2-amino-9-[2-[[[5-(3-fluoro-4-methylphenyl)-2-oxo-1,3-dioxol-4-yl]methoxy-[(3-fluorophenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluorophenyl)methoxy-[[5-(4-fluorophenyl)-2-oxo-1,3-dioxol-4-yl]methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one?
2-amino-9-[2-[[[5-(3-fluoro-4-methylphenyl)-2-oxo-1,3-dioxol-4-yl]methoxy-[(3-fluorophenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluorophenyl)methoxy-[[5-(4-fluorophenyl)-2-oxo-1,3-dioxol-4-yl]methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one has a molecular weight of 1192.92 g/mol, XLogP of 7.90, 24 rotatable bonds, 4 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-9-[2-[[[5-(3-fluoro-4-methylphenyl)-2-oxo-1,3-dioxol-4-yl]methoxy-[(3-fluorophenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluorophenyl)methoxy-[[5-(4-fluorophenyl)-2-oxo-1,3-dioxol-4-yl]methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one is sourced from PubChem (CID 159356235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).