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;methane

C76H97N21O22P4S — CID 162171627

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;methane
SMILESC.C.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
InChIInChI=1S/2C19H24N5O6P.C18H19N6O5P.C18H22N5O5PS.2CH4/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);2*1H4
InChIKeyZNWHKVONOHHXQY-UHFFFAOYSA-N
MW1812.70 g/mol
LogP10.69
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;methane

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;methane (PubChem CID 162171627) has the molecular formula C76H97N21O22P4S and a molecular weight of 1812.70 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;methane.

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;methane
PubChem CID162171627
Molecular FormulaC76H97N21O22P4S
Molecular Weight1812.70 g/mol
Exact Mass1811.58
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;methane
SMILESC.C.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
InChIInChI=1S/2C19H24N5O6P.C18H19N6O5P.C18H22N5O5PS.2CH4/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);2*1H4
InChIKeyZNWHKVONOHHXQY-UHFFFAOYSA-N
XLogP10.69
TPSA579.65 Ų
H-Bond Donors8
H-Bond Acceptors40
Rotatable Bonds27
Heavy Atoms124
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001812.70
LogP ≤ 510.69
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;methane with MolForge

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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;methane?
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;methane (CID 162171627) 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;methane.
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;methane?
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;methane is C.C.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;methane?
The InChIKey is ZNWHKVONOHHXQY-UHFFFAOYSA-N. The full InChI is InChI=1S/2C19H24N5O6P.C18H19N6O5P.C18H22N5O5PS.2CH4/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);2*1H4.
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;methane?
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;methane has a molecular weight of 1812.70 g/mol, XLogP of 10.69, 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;methane is sourced from PubChem (CID 162171627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).