methyl 3-[2-(2-amino-6-oxo-1H-purin-9-yl)ethyl-(2-diethoxyphosphorylethyl)amino]propanoate

C17H29N6O6P — CID 136623206

IUPACmethyl 3-[2-(2-amino-6-oxo-1H-purin-9-yl)ethyl-(2-diethoxyphosphorylethyl)amino]propanoate
SMILESCCOP(=O)(CCN(CCC(=O)OC)CCn1cnc2c(=O)[nH]c(N)nc21)OCC
InChIInChI=1S/C17H29N6O6P/c1-4-28-30(26,29-5-2)11-10-22(7-6-13(24)27-3)8-9-23-12-19-14-15(23)20-17(18)21-16(14)25/h12H,4-11H2,1-3H3,(H3,18,20,21,25)
InChIKeyZDMRJJMWDXVKRN-UHFFFAOYSA-N
MW444.43 g/mol
LogP0.83
Rot. Bonds13

About methyl 3-[2-(2-amino-6-oxo-1H-purin-9-yl)ethyl-(2-diethoxyphosphorylethyl)amino]propanoate

methyl 3-[2-(2-amino-6-oxo-1H-purin-9-yl)ethyl-(2-diethoxyphosphorylethyl)amino]propanoate (PubChem CID 136623206) has the molecular formula C17H29N6O6P and a molecular weight of 444.43 g/mol. Its IUPAC name is methyl 3-[2-(2-amino-6-oxo-1H-purin-9-yl)ethyl-(2-diethoxyphosphorylethyl)amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[2-(2-amino-6-oxo-1H-purin-9-yl)ethyl-(2-diethoxyphosphorylethyl)amino]propanoate
PubChem CID136623206
Molecular FormulaC17H29N6O6P
Molecular Weight444.43 g/mol
Exact Mass444.19
IUPAC Namemethyl 3-[2-(2-amino-6-oxo-1H-purin-9-yl)ethyl-(2-diethoxyphosphorylethyl)amino]propanoate
SMILESCCOP(=O)(CCN(CCC(=O)OC)CCn1cnc2c(=O)[nH]c(N)nc21)OCC
InChIInChI=1S/C17H29N6O6P/c1-4-28-30(26,29-5-2)11-10-22(7-6-13(24)27-3)8-9-23-12-19-14-15(23)20-17(18)21-16(14)25/h12H,4-11H2,1-3H3,(H3,18,20,21,25)
InChIKeyZDMRJJMWDXVKRN-UHFFFAOYSA-N
XLogP0.83
TPSA154.66 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.43
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethyl-(2-diethoxyphosphorylethyl)amino]acetate
CID 136623210
(2S)-2-[[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethyl-(3-methoxy-3-oxopropyl)amino]ethyl-[[(1S)-1-carboxy-2-phenylethyl]amino]phosphoryl]amino]-2-ethyl-3-phenylpentanoic acid
CID 136997138
ethyl (2S)-2-[[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethyl-[2-[2-bis[[(2S)-1-ethoxy-1-oxo-3-phenylpropan-2-yl]amino]phosphorylethyl-(2-hydroxyethyl)amino]ethyl]amino]ethyl-[[(2S)-1-ethoxy-1-oxo-3-phenylpropan-2-yl]amino]phosphoryl]amino]-3-phenylpropanoate
CID 137090912
2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethyl-[2-(2-phosphonoethoxy)ethyl]amino]ethylphosphonic acid
CID 135566946
methyl (2S)-2-[[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethyl-(2-phenylmethoxyethyl)amino]ethyl-[[(2S)-1-ethoxy-1-oxo-3-phenylpropan-2-yl]amino]phosphoryl]amino]-3-phenylpropanoate
CID 164611150
ethyl (2S)-2-[[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethyl-[2-bis[[(2S)-1-ethoxy-1-oxo-3-phenylpropan-2-yl]amino]phosphorylethoxymethyl]amino]ethyl-[[(2S)-1-ethoxy-1-oxo-3-phenylpropan-2-yl]amino]phosphoryl]amino]-3-phenylpropanoate
CID 137007102
2-amino-9-[[(2R)-4-diethoxyphosphoryl-1-hydroxybutan-2-yl]oxymethyl]-1H-purin-6-one
CID 135531228
2-[2-(2-methyl-6-oxo-1H-purin-9-yl)ethyl-(2-phosphonoethyl)amino]ethylphosphonic acid
CID 136997449
2-amino-9-[2-(1-diethoxyphosphoryl-2-hydroxyethoxy)ethyl]-1H-purin-6-one
CID 135503868
4-(2-amino-6-oxo-1H-purin-9-yl)butylphosphonic acid
CID 135972449
2-amino-9-(2-hydroxyethyl)-1H-purin-6-one;ethane;methanol
CID 153365638
[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(2S)-2-(ethoxyamino)propanoyl]oxyphosphoryl] (2S)-2-(ethoxyamino)propanoate
CID 137002257

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-(2-amino-6-oxo-1H-purin-9-yl)ethyl-(2-diethoxyphosphorylethyl)amino]propanoate?
The IUPAC name of methyl 3-[2-(2-amino-6-oxo-1H-purin-9-yl)ethyl-(2-diethoxyphosphorylethyl)amino]propanoate (CID 136623206) is methyl 3-[2-(2-amino-6-oxo-1H-purin-9-yl)ethyl-(2-diethoxyphosphorylethyl)amino]propanoate.
What is the SMILES notation for methyl 3-[2-(2-amino-6-oxo-1H-purin-9-yl)ethyl-(2-diethoxyphosphorylethyl)amino]propanoate?
The canonical SMILES for methyl 3-[2-(2-amino-6-oxo-1H-purin-9-yl)ethyl-(2-diethoxyphosphorylethyl)amino]propanoate is CCOP(=O)(CCN(CCC(=O)OC)CCn1cnc2c(=O)[nH]c(N)nc21)OCC.
What is the InChIKey of methyl 3-[2-(2-amino-6-oxo-1H-purin-9-yl)ethyl-(2-diethoxyphosphorylethyl)amino]propanoate?
The InChIKey is ZDMRJJMWDXVKRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N6O6P/c1-4-28-30(26,29-5-2)11-10-22(7-6-13(24)27-3)8-9-23-12-19-14-15(23)20-17(18)21-16(14)25/h12H,4-11H2,1-3H3,(H3,18,20,21,25).
What are the key properties of methyl 3-[2-(2-amino-6-oxo-1H-purin-9-yl)ethyl-(2-diethoxyphosphorylethyl)amino]propanoate?
methyl 3-[2-(2-amino-6-oxo-1H-purin-9-yl)ethyl-(2-diethoxyphosphorylethyl)amino]propanoate has a molecular weight of 444.43 g/mol, XLogP of 0.83, 13 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-(2-amino-6-oxo-1H-purin-9-yl)ethyl-(2-diethoxyphosphorylethyl)amino]propanoate is sourced from PubChem (CID 136623206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).