2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-phenoxyphosphoryl]amino]propanoic acid;(E)-but-2-enedioic acid

C22H27N6O9P — CID 138556306

IUPAC2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-phenoxyphosphoryl]amino]propanoic acid;(E)-but-2-enedioic acid
SMILESCC(NP(=O)(CO[C@H](C)Cn1cnc2c(N)ncnc21)Oc1ccccc1)C(=O)O.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C18H23N6O5P.C4H4O4/c1-12(8-24-10-22-15-16(19)20-9-21-17(15)24)28-11-30(27,23-13(2)18(25)26)29-14-6-4-3-5-7-14;5-3(6)1-2-4(7)8/h3-7,9-10,12-13H,8,11H2,1-2H3,(H,23,27)(H,25,26)(H2,19,20,21);1-2H,(H,5,6)(H,7,8)/b;2-1+/t12-,13?,30?;/m1./s1
InChIKeyZIRBFYXBPRJBLR-UMYPYVQESA-N
MW550.47 g/mol
LogP1.82
Rot. Bonds12

About 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-phenoxyphosphoryl]amino]propanoic acid;(E)-but-2-enedioic acid

2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-phenoxyphosphoryl]amino]propanoic acid;(E)-but-2-enedioic acid (PubChem CID 138556306) has the molecular formula C22H27N6O9P and a molecular weight of 550.47 g/mol. Its IUPAC name is 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-phenoxyphosphoryl]amino]propanoic acid;(E)-but-2-enedioic acid.

Molecular Properties

Compound Name2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-phenoxyphosphoryl]amino]propanoic acid;(E)-but-2-enedioic acid
PubChem CID138556306
Molecular FormulaC22H27N6O9P
Molecular Weight550.47 g/mol
Exact Mass550.16
IUPAC Name2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-phenoxyphosphoryl]amino]propanoic acid;(E)-but-2-enedioic acid
SMILESCC(NP(=O)(CO[C@H](C)Cn1cnc2c(N)ncnc21)Oc1ccccc1)C(=O)O.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C18H23N6O5P.C4H4O4/c1-12(8-24-10-22-15-16(19)20-9-21-17(15)24)28-11-30(27,23-13(2)18(25)26)29-14-6-4-3-5-7-14;5-3(6)1-2-4(7)8/h3-7,9-10,12-13H,8,11H2,1-2H3,(H,23,27)(H,25,26)(H2,19,20,21);1-2H,(H,5,6)(H,7,8)/b;2-1+/t12-,13?,30?;/m1./s1
InChIKeyZIRBFYXBPRJBLR-UMYPYVQESA-N
XLogP1.82
TPSA229.08 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.47
LogP ≤ 51.82
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

(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 (2R)-2-[[[(2S)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-phenoxyphosphoryl]amino]propanoate
CID 129407224
(E)-but-2-enedioic acid;cyclobutyl 2-[[1-(6-aminopurin-9-yl)propan-2-yloxymethyl-phenoxyphosphoryl]amino]propanoate
CID 138556257
9-[(2R)-2-[[phenoxy-[[(1R)-1-propan-2-yloxyethyl]amino]phosphoryl]methoxy]propyl]purin-6-amine
CID 141475805
3-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-phenoxyphosphoryl]amino]butyl acetate
CID 142622660
2-(2-phenylmethoxyethoxy)ethyl (2S)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-phenoxyphosphoryl]amino]propanoate
CID 150555074
1-(6-aminopurin-9-yl)propan-2-yloxymethylphosphonic acid;tris((E)-but-2-enedioic acid)
CID 174054141
4-[1-(6-aminopurin-9-yl)propan-2-yloxymethyl-phenoxyphosphoryl]oxy-2,2-dimethylbutanoic acid;(E)-but-2-enedioic acid
CID 146473292
propan-2-yl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-phenoxyphosphoryl]amino]-3-(trifluoromethoxy)propanoate
CID 145420707
ethyl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-phenoxyphosphoryl]amino]-2-methylpropanoate
CID 144982380

Frequently Asked Questions

What is the IUPAC name of 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-phenoxyphosphoryl]amino]propanoic acid;(E)-but-2-enedioic acid?
The IUPAC name of 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-phenoxyphosphoryl]amino]propanoic acid;(E)-but-2-enedioic acid (CID 138556306) is 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-phenoxyphosphoryl]amino]propanoic acid;(E)-but-2-enedioic acid.
What is the SMILES notation for 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-phenoxyphosphoryl]amino]propanoic acid;(E)-but-2-enedioic acid?
The canonical SMILES for 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-phenoxyphosphoryl]amino]propanoic acid;(E)-but-2-enedioic acid is CC(NP(=O)(CO[C@H](C)Cn1cnc2c(N)ncnc21)Oc1ccccc1)C(=O)O.O=C(O)/C=C/C(=O)O.
What is the InChIKey of 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-phenoxyphosphoryl]amino]propanoic acid;(E)-but-2-enedioic acid?
The InChIKey is ZIRBFYXBPRJBLR-UMYPYVQESA-N. The full InChI is InChI=1S/C18H23N6O5P.C4H4O4/c1-12(8-24-10-22-15-16(19)20-9-21-17(15)24)28-11-30(27,23-13(2)18(25)26)29-14-6-4-3-5-7-14;5-3(6)1-2-4(7)8/h3-7,9-10,12-13H,8,11H2,1-2H3,(H,23,27)(H,25,26)(H2,19,20,21);1-2H,(H,5,6)(H,7,8)/b;2-1+/t12-,13?,30?;/m1./s1.
What are the key properties of 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-phenoxyphosphoryl]amino]propanoic acid;(E)-but-2-enedioic acid?
2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-phenoxyphosphoryl]amino]propanoic acid;(E)-but-2-enedioic acid has a molecular weight of 550.47 g/mol, XLogP of 1.82, 12 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-phenoxyphosphoryl]amino]propanoic acid;(E)-but-2-enedioic acid is sourced from PubChem (CID 138556306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).