2-amino-9-[2-(diethoxyphosphorylmethoxymethyl)-1,3-dioxolan-4-yl]-1H-purin-6-one;2-amino-9-[2-(hydroxymethyl)-1,3-dioxolan-4-yl]-1H-purin-6-one;diethoxyphosphorylmethyl 4-methylbenzenesulfonate

C35H52N10O17P2S — CID 161118163

IUPAC2-amino-9-[2-(diethoxyphosphorylmethoxymethyl)-1,3-dioxolan-4-yl]-1H-purin-6-one;2-amino-9-[2-(hydroxymethyl)-1,3-dioxolan-4-yl]-1H-purin-6-one;diethoxyphosphorylmethyl 4-methylbenzenesulfonate
SMILESCCOP(=O)(COCC1OCC(n2cnc3c(=O)[nH]c(N)nc32)O1)OCC.CCOP(=O)(COS(=O)(=O)c1ccc(C)cc1)OCC.Nc1nc2c(ncn2C2COC(CO)O2)c(=O)[nH]1
InChIInChI=1S/C14H22N5O7P.C12H19O6PS.C9H11N5O4/c1-3-24-27(21,25-4-2)8-22-6-10-23-5-9(26-10)19-7-16-11-12(19)17-14(15)18-13(11)20;1-4-16-19(13,17-5-2)10-18-20(14,15)12-8-6-11(3)7-9-12;10-9-12-7-6(8(16)13-9)11-3-14(7)4-2-17-5(1-15)18-4/h7,9-10H,3-6,8H2,1-2H3,(H3,15,17,18,20);6-9H,4-5,10H2,1-3H3;3-5,15H,1-2H2,(H3,10,12,13,16)
InChIKeyUKPCLTKAUIUUIJ-UHFFFAOYSA-N
MW978.87 g/mol
LogP2.30
Rot. Bonds19

About 2-amino-9-[2-(diethoxyphosphorylmethoxymethyl)-1,3-dioxolan-4-yl]-1H-purin-6-one;2-amino-9-[2-(hydroxymethyl)-1,3-dioxolan-4-yl]-1H-purin-6-one;diethoxyphosphorylmethyl 4-methylbenzenesulfonate

2-amino-9-[2-(diethoxyphosphorylmethoxymethyl)-1,3-dioxolan-4-yl]-1H-purin-6-one;2-amino-9-[2-(hydroxymethyl)-1,3-dioxolan-4-yl]-1H-purin-6-one;diethoxyphosphorylmethyl 4-methylbenzenesulfonate (PubChem CID 161118163) has the molecular formula C35H52N10O17P2S and a molecular weight of 978.87 g/mol. Its IUPAC name is 2-amino-9-[2-(diethoxyphosphorylmethoxymethyl)-1,3-dioxolan-4-yl]-1H-purin-6-one;2-amino-9-[2-(hydroxymethyl)-1,3-dioxolan-4-yl]-1H-purin-6-one;diethoxyphosphorylmethyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name2-amino-9-[2-(diethoxyphosphorylmethoxymethyl)-1,3-dioxolan-4-yl]-1H-purin-6-one;2-amino-9-[2-(hydroxymethyl)-1,3-dioxolan-4-yl]-1H-purin-6-one;diethoxyphosphorylmethyl 4-methylbenzenesulfonate
PubChem CID161118163
Molecular FormulaC35H52N10O17P2S
Molecular Weight978.87 g/mol
Exact Mass978.27
IUPAC Name2-amino-9-[2-(diethoxyphosphorylmethoxymethyl)-1,3-dioxolan-4-yl]-1H-purin-6-one;2-amino-9-[2-(hydroxymethyl)-1,3-dioxolan-4-yl]-1H-purin-6-one;diethoxyphosphorylmethyl 4-methylbenzenesulfonate
SMILESCCOP(=O)(COCC1OCC(n2cnc3c(=O)[nH]c(N)nc32)O1)OCC.CCOP(=O)(COS(=O)(=O)c1ccc(C)cc1)OCC.Nc1nc2c(ncn2C2COC(CO)O2)c(=O)[nH]1
InChIInChI=1S/C14H22N5O7P.C12H19O6PS.C9H11N5O4/c1-3-24-27(21,25-4-2)8-22-6-10-23-5-9(26-10)19-7-16-11-12(19)17-14(15)18-13(11)20;1-4-16-19(13,17-5-2)10-18-20(14,15)12-8-6-11(3)7-9-12;10-9-12-7-6(8(16)13-9)11-3-14(7)4-2-17-5(1-15)18-4/h7,9-10H,3-6,8H2,1-2H3,(H3,15,17,18,20);6-9H,4-5,10H2,1-3H3;3-5,15H,1-2H2,(H3,10,12,13,16)
InChIKeyUKPCLTKAUIUUIJ-UHFFFAOYSA-N
XLogP2.30
TPSA359.99 Ų
H-Bond Donors5
H-Bond Acceptors25
Rotatable Bonds19
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500978.87
LogP ≤ 52.30
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze 2-amino-9-[2-(diethoxyphosphorylmethoxymethyl)-1,3-dioxolan-4-yl]-1H-purin-6-one;2-amino-9-[2-(hydroxymethyl)-1,3-dioxolan-4-yl]-1H-purin-6-one;diethoxyphosphorylmethyl 4-methylbenzenesulfonate with MolForge

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Related Compounds

[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[tert-butyl(dimethyl)silyl]oxyoxolan-2-yl]methyl 4-methylbenzenesulfonate
CID 135897802
2-amino-9-[(1R,2S,3S,4S)-4-(diethoxyphosphorylmethoxy)-2,3-dihydroxy-5-methylidenecyclopentyl]-1H-purin-6-one
CID 136928181
2-amino-9-[[2-(hydroxymethyl)-1,3-dioxolan-4-yl]oxy]-1H-purin-6-one
CID 135538741
2-amino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one;phosphoric acid
CID 161404625
2-amino-9-[(2R,4S,5R)-5-deuterio-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 136644173
[6-(2-amino-6-oxo-1H-purin-9-yl)-4-methylmorpholin-2-yl]methyl dihydrogen phosphate
CID 137179272
sodium [5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate
CID 155888686
[(2S,6R)-6-(2-amino-6-oxo-1H-purin-9-yl)-4-methylmorpholin-2-yl]methyl dihydrogen phosphate
CID 137179132
sodium;[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate;hydrate
CID 135705227
2-amino-9-[(2R,5R)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-1H-purin-6-one
CID 135457959
[(5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxy(2,3,4,5-13C4)oxolan-2-yl](113C)methyl phosphono hydrogen phosphate
CID 171382155
[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
CID 135797841

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[2-(diethoxyphosphorylmethoxymethyl)-1,3-dioxolan-4-yl]-1H-purin-6-one;2-amino-9-[2-(hydroxymethyl)-1,3-dioxolan-4-yl]-1H-purin-6-one;diethoxyphosphorylmethyl 4-methylbenzenesulfonate?
The IUPAC name of 2-amino-9-[2-(diethoxyphosphorylmethoxymethyl)-1,3-dioxolan-4-yl]-1H-purin-6-one;2-amino-9-[2-(hydroxymethyl)-1,3-dioxolan-4-yl]-1H-purin-6-one;diethoxyphosphorylmethyl 4-methylbenzenesulfonate (CID 161118163) is 2-amino-9-[2-(diethoxyphosphorylmethoxymethyl)-1,3-dioxolan-4-yl]-1H-purin-6-one;2-amino-9-[2-(hydroxymethyl)-1,3-dioxolan-4-yl]-1H-purin-6-one;diethoxyphosphorylmethyl 4-methylbenzenesulfonate.
What is the SMILES notation for 2-amino-9-[2-(diethoxyphosphorylmethoxymethyl)-1,3-dioxolan-4-yl]-1H-purin-6-one;2-amino-9-[2-(hydroxymethyl)-1,3-dioxolan-4-yl]-1H-purin-6-one;diethoxyphosphorylmethyl 4-methylbenzenesulfonate?
The canonical SMILES for 2-amino-9-[2-(diethoxyphosphorylmethoxymethyl)-1,3-dioxolan-4-yl]-1H-purin-6-one;2-amino-9-[2-(hydroxymethyl)-1,3-dioxolan-4-yl]-1H-purin-6-one;diethoxyphosphorylmethyl 4-methylbenzenesulfonate is CCOP(=O)(COCC1OCC(n2cnc3c(=O)[nH]c(N)nc32)O1)OCC.CCOP(=O)(COS(=O)(=O)c1ccc(C)cc1)OCC.Nc1nc2c(ncn2C2COC(CO)O2)c(=O)[nH]1.
What is the InChIKey of 2-amino-9-[2-(diethoxyphosphorylmethoxymethyl)-1,3-dioxolan-4-yl]-1H-purin-6-one;2-amino-9-[2-(hydroxymethyl)-1,3-dioxolan-4-yl]-1H-purin-6-one;diethoxyphosphorylmethyl 4-methylbenzenesulfonate?
The InChIKey is UKPCLTKAUIUUIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N5O7P.C12H19O6PS.C9H11N5O4/c1-3-24-27(21,25-4-2)8-22-6-10-23-5-9(26-10)19-7-16-11-12(19)17-14(15)18-13(11)20;1-4-16-19(13,17-5-2)10-18-20(14,15)12-8-6-11(3)7-9-12;10-9-12-7-6(8(16)13-9)11-3-14(7)4-2-17-5(1-15)18-4/h7,9-10H,3-6,8H2,1-2H3,(H3,15,17,18,20);6-9H,4-5,10H2,1-3H3;3-5,15H,1-2H2,(H3,10,12,13,16).
What are the key properties of 2-amino-9-[2-(diethoxyphosphorylmethoxymethyl)-1,3-dioxolan-4-yl]-1H-purin-6-one;2-amino-9-[2-(hydroxymethyl)-1,3-dioxolan-4-yl]-1H-purin-6-one;diethoxyphosphorylmethyl 4-methylbenzenesulfonate?
2-amino-9-[2-(diethoxyphosphorylmethoxymethyl)-1,3-dioxolan-4-yl]-1H-purin-6-one;2-amino-9-[2-(hydroxymethyl)-1,3-dioxolan-4-yl]-1H-purin-6-one;diethoxyphosphorylmethyl 4-methylbenzenesulfonate has a molecular weight of 978.87 g/mol, XLogP of 2.30, 19 rotatable bonds, 5 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-9-[2-(diethoxyphosphorylmethoxymethyl)-1,3-dioxolan-4-yl]-1H-purin-6-one;2-amino-9-[2-(hydroxymethyl)-1,3-dioxolan-4-yl]-1H-purin-6-one;diethoxyphosphorylmethyl 4-methylbenzenesulfonate is sourced from PubChem (CID 161118163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).