diazanium;[2-[[2-chloro-6-(methylamino)purin-9-yl]methyl]-3-ethoxycarbonyloxypropyl] phosphate

C13H25ClN7O7P — CID 10972542

IUPACdiazanium;[2-[[2-chloro-6-(methylamino)purin-9-yl]methyl]-3-ethoxycarbonyloxypropyl] phosphate
SMILESCCOC(=O)OCC(COP(=O)([O-])[O-])Cn1cnc2c(NC)nc(Cl)nc21.[NH4+].[NH4+]
InChIInChI=1S/C13H19ClN5O7P.2H3N/c1-3-24-13(20)25-5-8(6-26-27(21,22)23)4-19-7-16-9-10(15-2)17-12(14)18-11(9)19;;/h7-8H,3-6H2,1-2H3,(H,15,17,18)(H2,21,22,23);2*1H3
InChIKeyFAYGXDLCHYWMJE-UHFFFAOYSA-N
MW457.81 g/mol
LogP0.91
Rot. Bonds9

About diazanium;[2-[[2-chloro-6-(methylamino)purin-9-yl]methyl]-3-ethoxycarbonyloxypropyl] phosphate

diazanium;[2-[[2-chloro-6-(methylamino)purin-9-yl]methyl]-3-ethoxycarbonyloxypropyl] phosphate (PubChem CID 10972542) has the molecular formula C13H25ClN7O7P and a molecular weight of 457.81 g/mol. Its IUPAC name is diazanium;[2-[[2-chloro-6-(methylamino)purin-9-yl]methyl]-3-ethoxycarbonyloxypropyl] phosphate.

Molecular Properties

Compound Namediazanium;[2-[[2-chloro-6-(methylamino)purin-9-yl]methyl]-3-ethoxycarbonyloxypropyl] phosphate
PubChem CID10972542
Molecular FormulaC13H25ClN7O7P
Molecular Weight457.81 g/mol
Exact Mass457.12
IUPAC Namediazanium;[2-[[2-chloro-6-(methylamino)purin-9-yl]methyl]-3-ethoxycarbonyloxypropyl] phosphate
SMILESCCOC(=O)OCC(COP(=O)([O-])[O-])Cn1cnc2c(NC)nc(Cl)nc21.[NH4+].[NH4+]
InChIInChI=1S/C13H19ClN5O7P.2H3N/c1-3-24-13(20)25-5-8(6-26-27(21,22)23)4-19-7-16-9-10(15-2)17-12(14)18-11(9)19;;/h7-8H,3-6H2,1-2H3,(H,15,17,18)(H2,21,22,23);2*1H3
InChIKeyFAYGXDLCHYWMJE-UHFFFAOYSA-N
XLogP0.91
TPSA236.58 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.81
LogP ≤ 50.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

[2-[bis(phenylmethoxy)phosphoryloxymethyl]-3-[2-chloro-6-(methylamino)purin-9-yl]propyl] acetate
CID 11813841
[2-[bis(phenylmethoxy)phosphoryloxymethyl]-3-[2-chloro-6-(methylamino)purin-9-yl]propyl] 2,2-dimethylpropanoate
CID 10941123
dibenzyl [2-[[2-chloro-6-(methylamino)purin-9-yl]methyl]-3-[hydroxy(phosphonooxy)phosphoryl]oxypropyl] phosphate
CID 11017907
9-[3-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]propyl]-2-chloro-N-methylpurin-6-amine
CID 11733801
dimethyl 2-[2-[2-chloro-6-(methylamino)purin-9-yl]ethyl]propanedioate
CID 10641015
9-butyl-2-chloro-N-methylpurin-6-amine
CID 142222305
[(1R)-1-[[(2R,3S,4R,5R)-5-[2-chloro-6-(methylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-ethoxy-2-oxoethyl]phosphonic acid
CID 118469398
3-[[2-chloro-6-(methylamino)purin-9-yl]methyl]benzoic acid
CID 171621037
2-chloro-9-[(2-chlorophenyl)methyl]-N-methylpurin-6-amine
CID 54051665
[3-(2-amino-6-oxo-1H-purin-9-yl)-2-hydroxypropyl] phosphate
CID 176583496
ethyl 7-(2,6-dichloropurin-9-yl)heptanoate
CID 118366979
[2-[[6-ethoxy-2-(methylamino)purin-9-yl]methoxy]-3-hydroxypropyl] ethyl carbonate
CID 70450657

Frequently Asked Questions

What is the IUPAC name of diazanium;[2-[[2-chloro-6-(methylamino)purin-9-yl]methyl]-3-ethoxycarbonyloxypropyl] phosphate?
The IUPAC name of diazanium;[2-[[2-chloro-6-(methylamino)purin-9-yl]methyl]-3-ethoxycarbonyloxypropyl] phosphate (CID 10972542) is diazanium;[2-[[2-chloro-6-(methylamino)purin-9-yl]methyl]-3-ethoxycarbonyloxypropyl] phosphate.
What is the SMILES notation for diazanium;[2-[[2-chloro-6-(methylamino)purin-9-yl]methyl]-3-ethoxycarbonyloxypropyl] phosphate?
The canonical SMILES for diazanium;[2-[[2-chloro-6-(methylamino)purin-9-yl]methyl]-3-ethoxycarbonyloxypropyl] phosphate is CCOC(=O)OCC(COP(=O)([O-])[O-])Cn1cnc2c(NC)nc(Cl)nc21.[NH4+].[NH4+].
What is the InChIKey of diazanium;[2-[[2-chloro-6-(methylamino)purin-9-yl]methyl]-3-ethoxycarbonyloxypropyl] phosphate?
The InChIKey is FAYGXDLCHYWMJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClN5O7P.2H3N/c1-3-24-13(20)25-5-8(6-26-27(21,22)23)4-19-7-16-9-10(15-2)17-12(14)18-11(9)19;;/h7-8H,3-6H2,1-2H3,(H,15,17,18)(H2,21,22,23);2*1H3.
What are the key properties of diazanium;[2-[[2-chloro-6-(methylamino)purin-9-yl]methyl]-3-ethoxycarbonyloxypropyl] phosphate?
diazanium;[2-[[2-chloro-6-(methylamino)purin-9-yl]methyl]-3-ethoxycarbonyloxypropyl] phosphate has a molecular weight of 457.81 g/mol, XLogP of 0.91, 9 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for diazanium;[2-[[2-chloro-6-(methylamino)purin-9-yl]methyl]-3-ethoxycarbonyloxypropyl] phosphate is sourced from PubChem (CID 10972542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).