2-amino-9-[2-[[4-(4-methoxy-3-methylphenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[4-(4-methylsulfanylphenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]ethyl]-1H-purin-6-one;4-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl]-2-oxo-1,3,2λ5-dioxaphosphinan-4-yl]benzonitrile

C55H65N16O16P3S — CID 158351590

IUPAC2-amino-9-[2-[[4-(4-methoxy-3-methylphenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[4-(4-methylsulfanylphenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]ethyl]-1H-purin-6-one;4-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl]-2-oxo-1,3,2λ5-dioxaphosphinan-4-yl]benzonitrile
SMILESCOc1ccc(C2CCOP(=O)(COCCn3cnc4c(=O)[nH]c(N)nc43)O2)cc1C.CSc1ccc(C2CCOP(=O)(COCCn3cnc4c(=O)[nH]c(N)nc43)O2)cc1.N#Cc1ccc(C2CCOP(=O)(COCCn3cnc4c(=O)[nH]c(N)nc43)O2)cc1
InChIInChI=1S/C19H24N5O6P.C18H19N6O5P.C18H22N5O5PS/c1-12-9-13(3-4-14(12)27-2)15-5-7-29-31(26,30-15)11-28-8-6-24-10-21-16-17(24)22-19(20)23-18(16)25;19-9-12-1-3-13(4-2-12)14-5-7-28-30(26,29-14)11-27-8-6-24-10-21-15-16(24)22-18(20)23-17(15)25;1-30-13-4-2-12(3-5-13)14-6-8-27-29(25,28-14)11-26-9-7-23-10-20-15-16(23)21-18(19)22-17(15)24/h3-4,9-10,15H,5-8,11H2,1-2H3,(H3,20,22,23,25);1-4,10,14H,5-8,11H2,(H3,20,22,23,25);2-5,10,14H,6-9,11H2,1H3,(H3,19,21,22,24)
InChIKeyGSJPBJABJSLJKP-UHFFFAOYSA-N
MW1331.21 g/mol
LogP7.05
Rot. Bonds20

About 2-amino-9-[2-[[4-(4-methoxy-3-methylphenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[4-(4-methylsulfanylphenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]ethyl]-1H-purin-6-one;4-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl]-2-oxo-1,3,2λ5-dioxaphosphinan-4-yl]benzonitrile

2-amino-9-[2-[[4-(4-methoxy-3-methylphenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[4-(4-methylsulfanylphenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]ethyl]-1H-purin-6-one;4-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl]-2-oxo-1,3,2λ5-dioxaphosphinan-4-yl]benzonitrile (PubChem CID 158351590) has the molecular formula C55H65N16O16P3S and a molecular weight of 1331.21 g/mol. Its IUPAC name is 2-amino-9-[2-[[4-(4-methoxy-3-methylphenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[4-(4-methylsulfanylphenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]ethyl]-1H-purin-6-one;4-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl]-2-oxo-1,3,2λ5-dioxaphosphinan-4-yl]benzonitrile.

Molecular Properties

Compound Name2-amino-9-[2-[[4-(4-methoxy-3-methylphenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[4-(4-methylsulfanylphenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]ethyl]-1H-purin-6-one;4-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl]-2-oxo-1,3,2λ5-dioxaphosphinan-4-yl]benzonitrile
PubChem CID158351590
Molecular FormulaC55H65N16O16P3S
Molecular Weight1331.21 g/mol
Exact Mass1330.37
IUPAC Name2-amino-9-[2-[[4-(4-methoxy-3-methylphenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[4-(4-methylsulfanylphenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]ethyl]-1H-purin-6-one;4-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl]-2-oxo-1,3,2λ5-dioxaphosphinan-4-yl]benzonitrile
SMILESCOc1ccc(C2CCOP(=O)(COCCn3cnc4c(=O)[nH]c(N)nc43)O2)cc1C.CSc1ccc(C2CCOP(=O)(COCCn3cnc4c(=O)[nH]c(N)nc43)O2)cc1.N#Cc1ccc(C2CCOP(=O)(COCCn3cnc4c(=O)[nH]c(N)nc43)O2)cc1
InChIInChI=1S/C19H24N5O6P.C18H19N6O5P.C18H22N5O5PS/c1-12-9-13(3-4-14(12)27-2)15-5-7-29-31(26,30-15)11-28-8-6-24-10-21-16-17(24)22-19(20)23-18(16)25;19-9-12-1-3-13(4-2-12)14-5-7-28-30(26,29-14)11-27-8-6-24-10-21-15-16(24)22-18(20)23-17(15)25;1-30-13-4-2-12(3-5-13)14-6-8-27-29(25,28-14)11-26-9-7-23-10-20-15-16(23)21-18(19)22-17(15)24/h3-4,9-10,15H,5-8,11H2,1-2H3,(H3,20,22,23,25);1-4,10,14H,5-8,11H2,(H3,20,22,23,25);2-5,10,14H,6-9,11H2,1H3,(H3,19,21,22,24)
InChIKeyGSJPBJABJSLJKP-UHFFFAOYSA-N
XLogP7.05
TPSA436.07 Ų
H-Bond Donors6
H-Bond Acceptors30
Rotatable Bonds20
Heavy Atoms91
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001331.21
LogP ≤ 57.05
H-Bond Donors ≤ 56
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-[[4-(4-methoxy-3-methylphenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[4-(4-methylsulfanylphenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]ethyl]-1H-purin-6-one;4-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl]-2-oxo-1,3,2λ5-dioxaphosphinan-4-yl]benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[2-[[4-(4-methoxy-3-methylphenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[4-(4-methylsulfanylphenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]ethyl]-1H-purin-6-one;4-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl]-2-oxo-1,3,2λ5-dioxaphosphinan-4-yl]benzonitrile?
The IUPAC name of 2-amino-9-[2-[[4-(4-methoxy-3-methylphenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[4-(4-methylsulfanylphenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]ethyl]-1H-purin-6-one;4-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl]-2-oxo-1,3,2λ5-dioxaphosphinan-4-yl]benzonitrile (CID 158351590) is 2-amino-9-[2-[[4-(4-methoxy-3-methylphenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[4-(4-methylsulfanylphenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]ethyl]-1H-purin-6-one;4-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl]-2-oxo-1,3,2λ5-dioxaphosphinan-4-yl]benzonitrile.
What is the SMILES notation for 2-amino-9-[2-[[4-(4-methoxy-3-methylphenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[4-(4-methylsulfanylphenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]ethyl]-1H-purin-6-one;4-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl]-2-oxo-1,3,2λ5-dioxaphosphinan-4-yl]benzonitrile?
The canonical SMILES for 2-amino-9-[2-[[4-(4-methoxy-3-methylphenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[4-(4-methylsulfanylphenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]ethyl]-1H-purin-6-one;4-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl]-2-oxo-1,3,2λ5-dioxaphosphinan-4-yl]benzonitrile is COc1ccc(C2CCOP(=O)(COCCn3cnc4c(=O)[nH]c(N)nc43)O2)cc1C.CSc1ccc(C2CCOP(=O)(COCCn3cnc4c(=O)[nH]c(N)nc43)O2)cc1.N#Cc1ccc(C2CCOP(=O)(COCCn3cnc4c(=O)[nH]c(N)nc43)O2)cc1.
What is the InChIKey of 2-amino-9-[2-[[4-(4-methoxy-3-methylphenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[4-(4-methylsulfanylphenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]ethyl]-1H-purin-6-one;4-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl]-2-oxo-1,3,2λ5-dioxaphosphinan-4-yl]benzonitrile?
The InChIKey is GSJPBJABJSLJKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N5O6P.C18H19N6O5P.C18H22N5O5PS/c1-12-9-13(3-4-14(12)27-2)15-5-7-29-31(26,30-15)11-28-8-6-24-10-21-16-17(24)22-19(20)23-18(16)25;19-9-12-1-3-13(4-2-12)14-5-7-28-30(26,29-14)11-27-8-6-24-10-21-15-16(24)22-18(20)23-17(15)25;1-30-13-4-2-12(3-5-13)14-6-8-27-29(25,28-14)11-26-9-7-23-10-20-15-16(23)21-18(19)22-17(15)24/h3-4,9-10,15H,5-8,11H2,1-2H3,(H3,20,22,23,25);1-4,10,14H,5-8,11H2,(H3,20,22,23,25);2-5,10,14H,6-9,11H2,1H3,(H3,19,21,22,24).
What are the key properties of 2-amino-9-[2-[[4-(4-methoxy-3-methylphenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[4-(4-methylsulfanylphenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]ethyl]-1H-purin-6-one;4-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl]-2-oxo-1,3,2λ5-dioxaphosphinan-4-yl]benzonitrile?
2-amino-9-[2-[[4-(4-methoxy-3-methylphenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[4-(4-methylsulfanylphenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]ethyl]-1H-purin-6-one;4-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl]-2-oxo-1,3,2λ5-dioxaphosphinan-4-yl]benzonitrile has a molecular weight of 1331.21 g/mol, XLogP of 7.05, 20 rotatable bonds, 6 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-9-[2-[[4-(4-methoxy-3-methylphenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[4-(4-methylsulfanylphenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]ethyl]-1H-purin-6-one;4-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl]-2-oxo-1,3,2λ5-dioxaphosphinan-4-yl]benzonitrile is sourced from PubChem (CID 158351590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).