bis(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

C74H89N21O22P4S — CID 160703149

IUPACbis(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
SMILESCOc1ccc(C2CCOP(=O)(COCCn3cnc4c(=O)[nH]c(N)nc43)O2)cc1C.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
InChIInChI=1S/2C19H24N5O6P.C18H19N6O5P.C18H22N5O5PS/c2*1-12-9-13(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/h2*3-4,9-10,15H,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)
InChIKeyRQWOVGNKDXWBMA-UHFFFAOYSA-N
MW1780.61 g/mol
LogP9.42
Rot. Bonds27

About bis(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

bis(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 160703149) has the molecular formula C74H89N21O22P4S and a molecular weight of 1780.61 g/mol. Its IUPAC name is bis(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 Namebis(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 CID160703149
Molecular FormulaC74H89N21O22P4S
Molecular Weight1780.61 g/mol
Exact Mass1779.52
IUPAC Namebis(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
SMILESCOc1ccc(C2CCOP(=O)(COCCn3cnc4c(=O)[nH]c(N)nc43)O2)cc1C.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
InChIInChI=1S/2C19H24N5O6P.C18H19N6O5P.C18H22N5O5PS/c2*1-12-9-13(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/h2*3-4,9-10,15H,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)
InChIKeyRQWOVGNKDXWBMA-UHFFFAOYSA-N
XLogP9.42
TPSA579.65 Ų
H-Bond Donors8
H-Bond Acceptors40
Rotatable Bonds27
Heavy Atoms122
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001780.61
LogP ≤ 59.42
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1040

Computed Properties (RDKit)

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

Analyze bis(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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of bis(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 bis(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 160703149) is bis(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 bis(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 bis(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.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 bis(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 RQWOVGNKDXWBMA-UHFFFAOYSA-N. The full InChI is InChI=1S/2C19H24N5O6P.C18H19N6O5P.C18H22N5O5PS/c2*1-12-9-13(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/h2*3-4,9-10,15H,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 bis(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?
bis(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 1780.61 g/mol, XLogP of 9.42, 27 rotatable bonds, 8 hydrogen bond donors, and 40 hydrogen bond acceptors.
Where does this data come from?
All data for bis(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 160703149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).