ethyl 2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(4-cyanophenyl)methoxy]phosphanyl]amino]acetate

C20H24N7O5P — CID 145045885

IUPACethyl 2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(4-cyanophenyl)methoxy]phosphanyl]amino]acetate
SMILESCCOC(=O)CNP(COCCn1cnc2c(=O)[nH]c(N)nc21)OCc1ccc(C#N)cc1
InChIInChI=1S/C20H24N7O5P/c1-2-31-16(28)10-24-33(32-11-15-5-3-14(9-21)4-6-15)13-30-8-7-27-12-23-17-18(27)25-20(22)26-19(17)29/h3-6,12,24H,2,7-8,10-11,13H2,1H3,(H3,22,25,26,29)
InChIKeyMBKPVHDBQZAJET-UHFFFAOYSA-N
MW473.43 g/mol
LogP1.23
Rot. Bonds12

About ethyl 2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(4-cyanophenyl)methoxy]phosphanyl]amino]acetate

ethyl 2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(4-cyanophenyl)methoxy]phosphanyl]amino]acetate (PubChem CID 145045885) has the molecular formula C20H24N7O5P and a molecular weight of 473.43 g/mol. Its IUPAC name is ethyl 2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(4-cyanophenyl)methoxy]phosphanyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(4-cyanophenyl)methoxy]phosphanyl]amino]acetate
PubChem CID145045885
Molecular FormulaC20H24N7O5P
Molecular Weight473.43 g/mol
Exact Mass473.16
IUPAC Nameethyl 2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(4-cyanophenyl)methoxy]phosphanyl]amino]acetate
SMILESCCOC(=O)CNP(COCCn1cnc2c(=O)[nH]c(N)nc21)OCc1ccc(C#N)cc1
InChIInChI=1S/C20H24N7O5P/c1-2-31-16(28)10-24-33(32-11-15-5-3-14(9-21)4-6-15)13-30-8-7-27-12-23-17-18(27)25-20(22)26-19(17)29/h3-6,12,24H,2,7-8,10-11,13H2,1H3,(H3,22,25,26,29)
InChIKeyMBKPVHDBQZAJET-UHFFFAOYSA-N
XLogP1.23
TPSA170.17 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.43
LogP ≤ 51.23
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'}

Analyze ethyl 2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(4-cyanophenyl)methoxy]phosphanyl]amino]acetate with MolForge

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Related Compounds

ethane;ethyl 2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methoxyphenyl)methoxy]phosphanyl]amino]acetate
CID 145045901
ethyl (2S)-2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-phenylmethoxyphosphanyl]amino]propanoate
CID 167044524
2-amino-9-[2-[[2-oxobutoxy(phenylmethoxy)phosphanyl]methoxy]ethyl]-1H-purin-6-one
CID 145045952
2-amino-9-[2-[[(4-methylphenyl)methoxy-(2-methylsulfanylethoxy)phosphanyl]methoxy]ethyl]-1H-purin-6-one
CID 145046036
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-amino-9-[2-[[(3-fluoro-4-methoxyphenyl)methoxy-(propan-2-ylamino)phosphanyl]methoxy]ethyl]-1H-purin-6-one;ethyl formate
CID 145045997
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-[[methyl-[(4-methylphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one
CID 136953532
2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-phenylmethoxyphosphinic acid;azane;ethyl (2S)-2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-phenylmethoxyphosphoryl]amino]propanoate;ethyl (2S)-2-chloropropanoate
CID 161495550
ethyl 2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-(methylamino)phosphoryl]amino]-2-methylpropanoate
CID 167044597
2-amino-9-[2-[[2-methylsulfanylethoxy(phenylmethoxy)phosphanyl]methoxy]ethyl]-1H-purin-6-one;2,2-dimethylpropanal
CID 145046107
2-amino-9-[2-[[(3-fluoro-4-methoxyphenyl)methoxy-[2-(4-fluorophenyl)-2-oxoethoxy]phosphanyl]methoxy]ethyl]-1H-purin-6-one
CID 145046153

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(4-cyanophenyl)methoxy]phosphanyl]amino]acetate?
The IUPAC name of ethyl 2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(4-cyanophenyl)methoxy]phosphanyl]amino]acetate (CID 145045885) is ethyl 2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(4-cyanophenyl)methoxy]phosphanyl]amino]acetate.
What is the SMILES notation for ethyl 2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(4-cyanophenyl)methoxy]phosphanyl]amino]acetate?
The canonical SMILES for ethyl 2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(4-cyanophenyl)methoxy]phosphanyl]amino]acetate is CCOC(=O)CNP(COCCn1cnc2c(=O)[nH]c(N)nc21)OCc1ccc(C#N)cc1.
What is the InChIKey of ethyl 2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(4-cyanophenyl)methoxy]phosphanyl]amino]acetate?
The InChIKey is MBKPVHDBQZAJET-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N7O5P/c1-2-31-16(28)10-24-33(32-11-15-5-3-14(9-21)4-6-15)13-30-8-7-27-12-23-17-18(27)25-20(22)26-19(17)29/h3-6,12,24H,2,7-8,10-11,13H2,1H3,(H3,22,25,26,29).
What are the key properties of ethyl 2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(4-cyanophenyl)methoxy]phosphanyl]amino]acetate?
ethyl 2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(4-cyanophenyl)methoxy]phosphanyl]amino]acetate has a molecular weight of 473.43 g/mol, XLogP of 1.23, 12 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(4-cyanophenyl)methoxy]phosphanyl]amino]acetate is sourced from PubChem (CID 145045885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).