ethyl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-phenoxyphosphoryl]amino]-2-methylpropanoate

C21H29N6O5P — CID 144982380

IUPACethyl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-phenoxyphosphoryl]amino]-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)NP(=O)(CO[C@H](C)Cn1cnc2c(N)ncnc21)Oc1ccccc1
InChIInChI=1S/C21H29N6O5P/c1-5-30-20(28)21(3,4)26-33(29,32-16-9-7-6-8-10-16)14-31-15(2)11-27-13-25-17-18(22)23-12-24-19(17)27/h6-10,12-13,15H,5,11,14H2,1-4H3,(H,26,29)(H2,22,23,24)/t15-,33?/m1/s1
InChIKeyZTSWSIXKBLSXED-FJNJALAMSA-N
MW476.47 g/mol
LogP2.97
Rot. Bonds11

About ethyl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-phenoxyphosphoryl]amino]-2-methylpropanoate

ethyl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-phenoxyphosphoryl]amino]-2-methylpropanoate (PubChem CID 144982380) has the molecular formula C21H29N6O5P and a molecular weight of 476.47 g/mol. Its IUPAC name is ethyl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-phenoxyphosphoryl]amino]-2-methylpropanoate.

Molecular Properties

Compound Nameethyl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-phenoxyphosphoryl]amino]-2-methylpropanoate
PubChem CID144982380
Molecular FormulaC21H29N6O5P
Molecular Weight476.47 g/mol
Exact Mass476.19
IUPAC Nameethyl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-phenoxyphosphoryl]amino]-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)NP(=O)(CO[C@H](C)Cn1cnc2c(N)ncnc21)Oc1ccccc1
InChIInChI=1S/C21H29N6O5P/c1-5-30-20(28)21(3,4)26-33(29,32-16-9-7-6-8-10-16)14-31-15(2)11-27-13-25-17-18(22)23-12-24-19(17)27/h6-10,12-13,15H,5,11,14H2,1-4H3,(H,26,29)(H2,22,23,24)/t15-,33?/m1/s1
InChIKeyZTSWSIXKBLSXED-FJNJALAMSA-N
XLogP2.97
TPSA143.48 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.47
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze ethyl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-phenoxyphosphoryl]amino]-2-methylpropanoate with MolForge

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Related Compounds

ethyl 4-[1-(6-aminopurin-9-yl)propan-2-yloxymethyl-[(2-methyl-1-oxo-1-propan-2-yloxypropan-2-yl)amino]phosphoryl]oxybenzoate
CID 123569930
propan-2-yl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(4-chlorophenoxy)phosphoryl]amino]-2-methylpropanoate
CID 73335909
propan-2-yl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(4-fluorophenoxy)phosphoryl]amino]-2-methylpropanoate;propan-2-yl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(4-fluorophenoxy)phosphoryl]amino]-2-methylpropanoate
CID 158561557
propan-2-yl (2R)-2-[[[(2S)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-phenoxyphosphoryl]amino]propanoate
CID 129407224
9-[(2R)-2-[[phenoxy-[[(1R)-1-propan-2-yloxyethyl]amino]phosphoryl]methoxy]propyl]purin-6-amine
CID 141475805
2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-phenoxyphosphoryl]amino]propanoic acid;(E)-but-2-enedioic acid
CID 138556306
3-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-phenoxyphosphoryl]amino]butyl acetate
CID 142622660
(E)-but-2-enedioic acid;bis(propan-2-yl (2S)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-phenoxyphosphoryl]amino]propanoate)
CID 71492247
(E)-but-2-enedioic acid;propan-2-yl (2S)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-phenoxyphosphoryl]amino]propanoate
CID 68516365
(E)-but-2-enedioic acid;propan-2-yl 2-[[1-(6-aminopurin-9-yl)propan-2-yloxymethyl-phenoxyphosphoryl]amino]propanoate
CID 155433806
propan-2-yl (2S)-4-[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(2-methyl-1-oxo-1-propoxypropan-2-yl)amino]phosphoryl]oxy-2-methylbutanoate
CID 135163882
3-[2-[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(2-methyl-1-oxo-1-propoxypropan-2-yl)amino]phosphoryl]oxyethyl]benzoic acid
CID 135154956

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-phenoxyphosphoryl]amino]-2-methylpropanoate?
The IUPAC name of ethyl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-phenoxyphosphoryl]amino]-2-methylpropanoate (CID 144982380) is ethyl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-phenoxyphosphoryl]amino]-2-methylpropanoate.
What is the SMILES notation for ethyl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-phenoxyphosphoryl]amino]-2-methylpropanoate?
The canonical SMILES for ethyl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-phenoxyphosphoryl]amino]-2-methylpropanoate is CCOC(=O)C(C)(C)NP(=O)(CO[C@H](C)Cn1cnc2c(N)ncnc21)Oc1ccccc1.
What is the InChIKey of ethyl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-phenoxyphosphoryl]amino]-2-methylpropanoate?
The InChIKey is ZTSWSIXKBLSXED-FJNJALAMSA-N. The full InChI is InChI=1S/C21H29N6O5P/c1-5-30-20(28)21(3,4)26-33(29,32-16-9-7-6-8-10-16)14-31-15(2)11-27-13-25-17-18(22)23-12-24-19(17)27/h6-10,12-13,15H,5,11,14H2,1-4H3,(H,26,29)(H2,22,23,24)/t15-,33?/m1/s1.
What are the key properties of ethyl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-phenoxyphosphoryl]amino]-2-methylpropanoate?
ethyl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-phenoxyphosphoryl]amino]-2-methylpropanoate has a molecular weight of 476.47 g/mol, XLogP of 2.97, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-phenoxyphosphoryl]amino]-2-methylpropanoate is sourced from PubChem (CID 144982380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).