methyl 2-[[2-[1-(2-amino-6-ethoxypurin-9-yl)ethoxy]butoxy-phenoxyphosphanyl]amino]propanoate

C23H33N6O6P — CID 144985309

IUPACmethyl 2-[[2-[1-(2-amino-6-ethoxypurin-9-yl)ethoxy]butoxy-phenoxyphosphanyl]amino]propanoate
SMILESCCOc1nc(N)nc2c1ncn2C(C)OC(CC)COP(NC(C)C(=O)OC)Oc1ccccc1
InChIInChI=1S/C23H33N6O6P/c1-6-17(13-33-36(28-15(3)22(30)31-5)35-18-11-9-8-10-12-18)34-16(4)29-14-25-19-20(29)26-23(24)27-21(19)32-7-2/h8-12,14-17,28H,6-7,13H2,1-5H3,(H2,24,26,27)
InChIKeyMALAKADGKBOIBR-UHFFFAOYSA-N
MW520.53 g/mol
LogP3.59
Rot. Bonds14

About methyl 2-[[2-[1-(2-amino-6-ethoxypurin-9-yl)ethoxy]butoxy-phenoxyphosphanyl]amino]propanoate

methyl 2-[[2-[1-(2-amino-6-ethoxypurin-9-yl)ethoxy]butoxy-phenoxyphosphanyl]amino]propanoate (PubChem CID 144985309) has the molecular formula C23H33N6O6P and a molecular weight of 520.53 g/mol. Its IUPAC name is methyl 2-[[2-[1-(2-amino-6-ethoxypurin-9-yl)ethoxy]butoxy-phenoxyphosphanyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 2-[[2-[1-(2-amino-6-ethoxypurin-9-yl)ethoxy]butoxy-phenoxyphosphanyl]amino]propanoate
PubChem CID144985309
Molecular FormulaC23H33N6O6P
Molecular Weight520.53 g/mol
Exact Mass520.22
IUPAC Namemethyl 2-[[2-[1-(2-amino-6-ethoxypurin-9-yl)ethoxy]butoxy-phenoxyphosphanyl]amino]propanoate
SMILESCCOc1nc(N)nc2c1ncn2C(C)OC(CC)COP(NC(C)C(=O)OC)Oc1ccccc1
InChIInChI=1S/C23H33N6O6P/c1-6-17(13-33-36(28-15(3)22(30)31-5)35-18-11-9-8-10-12-18)34-16(4)29-14-25-19-20(29)26-23(24)27-21(19)32-7-2/h8-12,14-17,28H,6-7,13H2,1-5H3,(H2,24,26,27)
InChIKeyMALAKADGKBOIBR-UHFFFAOYSA-N
XLogP3.59
TPSA144.87 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.53
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

2,2-dimethylpropyl 2-[[2-[1-[6-ethoxy-2-(propylamino)purin-9-yl]ethoxy]butoxy-phenoxyphosphanyl]amino]propanoate;ethane;thiohydroxylamine
CID 144985316
propan-2-yl 2-[[2-[1-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)ethoxy]butoxy-phenoxyphosphanyl]amino]propanoate
CID 134425230
propan-2-yl (2S)-2-[[[(2S)-2-[(1R)-1-[2-amino-6-(methylamino)purin-9-yl]ethoxy]butoxy]-phenoxyphosphoryl]amino]propanoate
CID 166711838
methyl 2-[[[4-(2-amino-6-oxo-1H-purin-9-yl)-2-methoxypentoxy]-phenoxyphosphanyl]amino]acetate
CID 143173721
ethyl (2S)-2-[[[(2R,3S)-2-[(1R)-1-(2-amino-6-ethoxypurin-9-yl)-2-azidoethoxy]-3-hydroxybutoxy]-phenoxyphosphoryl]amino]propanoate
CID 70914668
propan-2-yl (2R)-2-[[2-[(1R,2R)-1-(2-amino-6-ethoxypurin-9-yl)-2-fluoro-3-hydroxy-2-methylpropoxy]ethoxy-phenoxyphosphoryl]amino]propanoate
CID 122551731
methyl (2S)-2-[[[(2R,3S,4R,5R)-4-amino-5-(2-amino-6-ethoxypurin-9-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 66576498
2,2-dimethylpropyl 2-(methylamino)propanoate;ethane;6-ethoxy-9-methylpurin-2-amine;2-methoxybutoxy(naphthalen-1-yloxy)phosphane
CID 144828927
methyl 2-[[[4-[2-amino-6-(2-methylsulfanylhydrazinyl)purin-9-yl]-2-methoxypentoxy]-(4-chlorophenoxy)phosphanyl]amino]-2-methylpropanoate
CID 143327511
ethyl (2R)-2-[[2-(2-amino-6-methoxypurin-9-yl)ethoxymethyl-phenylmethoxyphosphanyl]amino]propanoate
CID 177169827
cyclopropyl 3-[[[4-[2-amino-6-[amino(methyl)amino]purin-9-yl]-2-methoxypentoxy]-(4-chlorophenoxy)phosphanyl]amino]butanoate
CID 143327826
[(2R)-2-[1-(2-amino-6-chloropurin-9-yl)ethoxy]-3,4-dibenzoyloxypentyl] benzoate
CID 88893560

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[1-(2-amino-6-ethoxypurin-9-yl)ethoxy]butoxy-phenoxyphosphanyl]amino]propanoate?
The IUPAC name of methyl 2-[[2-[1-(2-amino-6-ethoxypurin-9-yl)ethoxy]butoxy-phenoxyphosphanyl]amino]propanoate (CID 144985309) is methyl 2-[[2-[1-(2-amino-6-ethoxypurin-9-yl)ethoxy]butoxy-phenoxyphosphanyl]amino]propanoate.
What is the SMILES notation for methyl 2-[[2-[1-(2-amino-6-ethoxypurin-9-yl)ethoxy]butoxy-phenoxyphosphanyl]amino]propanoate?
The canonical SMILES for methyl 2-[[2-[1-(2-amino-6-ethoxypurin-9-yl)ethoxy]butoxy-phenoxyphosphanyl]amino]propanoate is CCOc1nc(N)nc2c1ncn2C(C)OC(CC)COP(NC(C)C(=O)OC)Oc1ccccc1.
What is the InChIKey of methyl 2-[[2-[1-(2-amino-6-ethoxypurin-9-yl)ethoxy]butoxy-phenoxyphosphanyl]amino]propanoate?
The InChIKey is MALAKADGKBOIBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N6O6P/c1-6-17(13-33-36(28-15(3)22(30)31-5)35-18-11-9-8-10-12-18)34-16(4)29-14-25-19-20(29)26-23(24)27-21(19)32-7-2/h8-12,14-17,28H,6-7,13H2,1-5H3,(H2,24,26,27).
What are the key properties of methyl 2-[[2-[1-(2-amino-6-ethoxypurin-9-yl)ethoxy]butoxy-phenoxyphosphanyl]amino]propanoate?
methyl 2-[[2-[1-(2-amino-6-ethoxypurin-9-yl)ethoxy]butoxy-phenoxyphosphanyl]amino]propanoate has a molecular weight of 520.53 g/mol, XLogP of 3.59, 14 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[1-(2-amino-6-ethoxypurin-9-yl)ethoxy]butoxy-phenoxyphosphanyl]amino]propanoate is sourced from PubChem (CID 144985309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).