ethyl 2-[[2-(6-aminopurin-9-yl)ethoxymethyl-[(1-ethoxy-2-methyl-1-oxopropan-2-yl)amino]phosphoryl]amino]-2-methylpropanoate

C20H34N7O6P — CID 24905665

IUPACethyl 2-[[2-(6-aminopurin-9-yl)ethoxymethyl-[(1-ethoxy-2-methyl-1-oxopropan-2-yl)amino]phosphoryl]amino]-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)NP(=O)(COCCn1cnc2c(N)ncnc21)NC(C)(C)C(=O)OCC
InChIInChI=1S/C20H34N7O6P/c1-7-32-17(28)19(3,4)25-34(30,26-20(5,6)18(29)33-8-2)13-31-10-9-27-12-24-14-15(21)22-11-23-16(14)27/h11-12H,7-10,13H2,1-6H3,(H2,21,22,23)(H2,25,26,30)
InChIKeyZXKJCEGOEPFDOD-UHFFFAOYSA-N
MW499.51 g/mol
LogP1.44
Rot. Bonds13

About ethyl 2-[[2-(6-aminopurin-9-yl)ethoxymethyl-[(1-ethoxy-2-methyl-1-oxopropan-2-yl)amino]phosphoryl]amino]-2-methylpropanoate

ethyl 2-[[2-(6-aminopurin-9-yl)ethoxymethyl-[(1-ethoxy-2-methyl-1-oxopropan-2-yl)amino]phosphoryl]amino]-2-methylpropanoate (PubChem CID 24905665) has the molecular formula C20H34N7O6P and a molecular weight of 499.51 g/mol. Its IUPAC name is ethyl 2-[[2-(6-aminopurin-9-yl)ethoxymethyl-[(1-ethoxy-2-methyl-1-oxopropan-2-yl)amino]phosphoryl]amino]-2-methylpropanoate.

Molecular Properties

Compound Nameethyl 2-[[2-(6-aminopurin-9-yl)ethoxymethyl-[(1-ethoxy-2-methyl-1-oxopropan-2-yl)amino]phosphoryl]amino]-2-methylpropanoate
PubChem CID24905665
Molecular FormulaC20H34N7O6P
Molecular Weight499.51 g/mol
Exact Mass499.23
IUPAC Nameethyl 2-[[2-(6-aminopurin-9-yl)ethoxymethyl-[(1-ethoxy-2-methyl-1-oxopropan-2-yl)amino]phosphoryl]amino]-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)NP(=O)(COCCn1cnc2c(N)ncnc21)NC(C)(C)C(=O)OCC
InChIInChI=1S/C20H34N7O6P/c1-7-32-17(28)19(3,4)25-34(30,26-20(5,6)18(29)33-8-2)13-31-10-9-27-12-24-14-15(21)22-11-23-16(14)27/h11-12H,7-10,13H2,1-6H3,(H2,21,22,23)(H2,25,26,30)
InChIKeyZXKJCEGOEPFDOD-UHFFFAOYSA-N
XLogP1.44
TPSA172.58 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.51
LogP ≤ 51.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-(methylamino)phosphoryl]amino]-2-methylpropanoate
CID 167044597
[2-(6-aminopurin-9-yl)ethoxymethyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate
CID 22027841
hexyl 2-[[1-(6-aminopurin-9-yl)propan-2-yloxymethyl-[(1-hexoxy-2-methyl-1-oxopropan-2-yl)amino]phosphoryl]amino]-2-methylpropanoate
CID 162724718
sodium;2-(6-aminopurin-9-yl)ethoxymethylphosphonic acid;hydride
CID 175088142
[2-(6-aminopurin-9-yl)ethoxymethyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate;2-(6-aminopurin-9-yl)ethoxymethyl-methylphosphinic acid
CID 157352579
9-[2-(dihydroxyphosphinothioylmethoxy)ethyl]purin-6-amine
CID 54577179
2-(6-aminopurin-9-yl)ethoxymethyl-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphinic acid
CID 10716856
bis([2-(6-aminopurin-9-yl)ethoxymethyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate);decanedioic acid
CID 57381205
ethyl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-phenoxyphosphoryl]amino]-2-methylpropanoate
CID 144982380
2-[2-(6-aminopurin-9-yl)ethoxy]ethylphosphonic acid
CID 513622
[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethylphosphonic acid;azane;butyl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(1-butoxy-2-methyl-1-oxopropan-2-yl)amino]phosphoryl]amino]-2-methylpropanoate;butyl 2-chloro-2-methylpropanoate
CID 165002261
propyl 2-[[[(2S)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[(1R)-1-(4-methylphenyl)ethyl]amino]phosphoryl]amino]-2-methylpropanoate
CID 135154690

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-(6-aminopurin-9-yl)ethoxymethyl-[(1-ethoxy-2-methyl-1-oxopropan-2-yl)amino]phosphoryl]amino]-2-methylpropanoate?
The IUPAC name of ethyl 2-[[2-(6-aminopurin-9-yl)ethoxymethyl-[(1-ethoxy-2-methyl-1-oxopropan-2-yl)amino]phosphoryl]amino]-2-methylpropanoate (CID 24905665) is ethyl 2-[[2-(6-aminopurin-9-yl)ethoxymethyl-[(1-ethoxy-2-methyl-1-oxopropan-2-yl)amino]phosphoryl]amino]-2-methylpropanoate.
What is the SMILES notation for ethyl 2-[[2-(6-aminopurin-9-yl)ethoxymethyl-[(1-ethoxy-2-methyl-1-oxopropan-2-yl)amino]phosphoryl]amino]-2-methylpropanoate?
The canonical SMILES for ethyl 2-[[2-(6-aminopurin-9-yl)ethoxymethyl-[(1-ethoxy-2-methyl-1-oxopropan-2-yl)amino]phosphoryl]amino]-2-methylpropanoate is CCOC(=O)C(C)(C)NP(=O)(COCCn1cnc2c(N)ncnc21)NC(C)(C)C(=O)OCC.
What is the InChIKey of ethyl 2-[[2-(6-aminopurin-9-yl)ethoxymethyl-[(1-ethoxy-2-methyl-1-oxopropan-2-yl)amino]phosphoryl]amino]-2-methylpropanoate?
The InChIKey is ZXKJCEGOEPFDOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N7O6P/c1-7-32-17(28)19(3,4)25-34(30,26-20(5,6)18(29)33-8-2)13-31-10-9-27-12-24-14-15(21)22-11-23-16(14)27/h11-12H,7-10,13H2,1-6H3,(H2,21,22,23)(H2,25,26,30).
What are the key properties of ethyl 2-[[2-(6-aminopurin-9-yl)ethoxymethyl-[(1-ethoxy-2-methyl-1-oxopropan-2-yl)amino]phosphoryl]amino]-2-methylpropanoate?
ethyl 2-[[2-(6-aminopurin-9-yl)ethoxymethyl-[(1-ethoxy-2-methyl-1-oxopropan-2-yl)amino]phosphoryl]amino]-2-methylpropanoate has a molecular weight of 499.51 g/mol, XLogP of 1.44, 13 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-(6-aminopurin-9-yl)ethoxymethyl-[(1-ethoxy-2-methyl-1-oxopropan-2-yl)amino]phosphoryl]amino]-2-methylpropanoate is sourced from PubChem (CID 24905665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).