ethyl 2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-(methylamino)phosphoryl]amino]-2-methylpropanoate

C15H26N7O5P — CID 167044597

IUPACethyl 2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-(methylamino)phosphoryl]amino]-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)NP(=O)(COCCn1cnc2c(=O)[nH]c(N)nc21)NC
InChIInChI=1S/C15H26N7O5P/c1-5-27-13(24)15(2,3)21-28(25,17-4)9-26-7-6-22-8-18-10-11(22)19-14(16)20-12(10)23/h8H,5-7,9H2,1-4H3,(H2,17,21,25)(H3,16,19,20,23)
InChIKeyCKYVOKNUWAGCNU-UHFFFAOYSA-N
MW415.39 g/mol
LogP0.02
Rot. Bonds10

About ethyl 2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-(methylamino)phosphoryl]amino]-2-methylpropanoate

ethyl 2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-(methylamino)phosphoryl]amino]-2-methylpropanoate (PubChem CID 167044597) has the molecular formula C15H26N7O5P and a molecular weight of 415.39 g/mol. Its IUPAC name is ethyl 2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-(methylamino)phosphoryl]amino]-2-methylpropanoate.

Molecular Properties

Compound Nameethyl 2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-(methylamino)phosphoryl]amino]-2-methylpropanoate
PubChem CID167044597
Molecular FormulaC15H26N7O5P
Molecular Weight415.39 g/mol
Exact Mass415.17
IUPAC Nameethyl 2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-(methylamino)phosphoryl]amino]-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)NP(=O)(COCCn1cnc2c(=O)[nH]c(N)nc21)NC
InChIInChI=1S/C15H26N7O5P/c1-5-27-13(24)15(2,3)21-28(25,17-4)9-26-7-6-22-8-18-10-11(22)19-14(16)20-12(10)23/h8H,5-7,9H2,1-4H3,(H2,17,21,25)(H3,16,19,20,23)
InChIKeyCKYVOKNUWAGCNU-UHFFFAOYSA-N
XLogP0.02
TPSA166.25 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.39
LogP ≤ 50.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze ethyl 2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-(methylamino)phosphoryl]amino]-2-methylpropanoate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 2-[[2-(6-aminopurin-9-yl)ethoxymethyl-[(1-ethoxy-2-methyl-1-oxopropan-2-yl)amino]phosphoryl]amino]-2-methylpropanoate
CID 24905665
methyl (2R)-2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[[(2S)-3-oxobutan-2-yl]amino]phosphoryl]amino]propanoate
CID 163497502
2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-(2-methoxyethoxy)phosphinic acid
CID 136953841
ethyl (2R)-2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[[(2R)-1-oxo-1-phenylmethoxypropan-2-yl]amino]phosphoryl]amino]propanoate
CID 137033651
[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(2S)-2-(ethoxyamino)propanoyl]oxyphosphoryl] (2S)-2-(ethoxyamino)propanoate
CID 137002257
propan-2-yl (2R)-2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]phosphoryl]amino]but-3-enoate
CID 145045985
2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[hydroxy(methoxy)phosphoryl]oxyphosphinic acid
CID 136638197
2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid
CID 135485600
2-amino-9-[2-[[(3-fluorophenyl)methoxy-[(2-methyl-3-oxobutan-2-yl)amino]phosphoryl]methoxy]ethyl]-1H-purin-6-one
CID 159692408
[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-methoxyphosphoryl] dimethyl phosphate
CID 143349879
ethyl (2R)-2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(4-methylphenyl)methoxy]phosphoryl]amino]propanoate
CID 137014103
2-amino-9-[2-(1-diethoxyphosphoryl-2-hydroxyethoxy)ethyl]-1H-purin-6-one
CID 135503868

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-(methylamino)phosphoryl]amino]-2-methylpropanoate?
The IUPAC name of ethyl 2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-(methylamino)phosphoryl]amino]-2-methylpropanoate (CID 167044597) is ethyl 2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-(methylamino)phosphoryl]amino]-2-methylpropanoate.
What is the SMILES notation for ethyl 2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-(methylamino)phosphoryl]amino]-2-methylpropanoate?
The canonical SMILES for ethyl 2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-(methylamino)phosphoryl]amino]-2-methylpropanoate is CCOC(=O)C(C)(C)NP(=O)(COCCn1cnc2c(=O)[nH]c(N)nc21)NC.
What is the InChIKey of ethyl 2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-(methylamino)phosphoryl]amino]-2-methylpropanoate?
The InChIKey is CKYVOKNUWAGCNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N7O5P/c1-5-27-13(24)15(2,3)21-28(25,17-4)9-26-7-6-22-8-18-10-11(22)19-14(16)20-12(10)23/h8H,5-7,9H2,1-4H3,(H2,17,21,25)(H3,16,19,20,23).
What are the key properties of ethyl 2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-(methylamino)phosphoryl]amino]-2-methylpropanoate?
ethyl 2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-(methylamino)phosphoryl]amino]-2-methylpropanoate has a molecular weight of 415.39 g/mol, XLogP of 0.02, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-(methylamino)phosphoryl]amino]-2-methylpropanoate is sourced from PubChem (CID 167044597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).