4-[1-(6-aminopurin-9-yl)propan-2-yloxymethyl-phenoxyphosphoryl]oxy-2,2-dimethylbutanoic acid;(E)-but-2-enedioic acid

C25H32N5O10P — CID 146473292

IUPAC4-[1-(6-aminopurin-9-yl)propan-2-yloxymethyl-phenoxyphosphoryl]oxy-2,2-dimethylbutanoic acid;(E)-but-2-enedioic acid
SMILESCC(Cn1cnc2c(N)ncnc21)OCP(=O)(OCCC(C)(C)C(=O)O)Oc1ccccc1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C21H28N5O6P.C4H4O4/c1-15(11-26-13-25-17-18(22)23-12-24-19(17)26)30-14-33(29,32-16-7-5-4-6-8-16)31-10-9-21(2,3)20(27)28;5-3(6)1-2-4(7)8/h4-8,12-13,15H,9-11,14H2,1-3H3,(H,27,28)(H2,22,23,24);1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyOGGCDXVPMRDFOM-WLHGVMLRSA-N
MW593.53 g/mol
LogP3.27
Rot. Bonds14

About 4-[1-(6-aminopurin-9-yl)propan-2-yloxymethyl-phenoxyphosphoryl]oxy-2,2-dimethylbutanoic acid;(E)-but-2-enedioic acid

4-[1-(6-aminopurin-9-yl)propan-2-yloxymethyl-phenoxyphosphoryl]oxy-2,2-dimethylbutanoic acid;(E)-but-2-enedioic acid (PubChem CID 146473292) has the molecular formula C25H32N5O10P and a molecular weight of 593.53 g/mol. Its IUPAC name is 4-[1-(6-aminopurin-9-yl)propan-2-yloxymethyl-phenoxyphosphoryl]oxy-2,2-dimethylbutanoic acid;(E)-but-2-enedioic acid.

Molecular Properties

Compound Name4-[1-(6-aminopurin-9-yl)propan-2-yloxymethyl-phenoxyphosphoryl]oxy-2,2-dimethylbutanoic acid;(E)-but-2-enedioic acid
PubChem CID146473292
Molecular FormulaC25H32N5O10P
Molecular Weight593.53 g/mol
Exact Mass593.19
IUPAC Name4-[1-(6-aminopurin-9-yl)propan-2-yloxymethyl-phenoxyphosphoryl]oxy-2,2-dimethylbutanoic acid;(E)-but-2-enedioic acid
SMILESCC(Cn1cnc2c(N)ncnc21)OCP(=O)(OCCC(C)(C)C(=O)O)Oc1ccccc1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C21H28N5O6P.C4H4O4/c1-15(11-26-13-25-17-18(22)23-12-24-19(17)26)30-14-33(29,32-16-7-5-4-6-8-16)31-10-9-21(2,3)20(27)28;5-3(6)1-2-4(7)8/h4-8,12-13,15H,9-11,14H2,1-3H3,(H,27,28)(H2,22,23,24);1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyOGGCDXVPMRDFOM-WLHGVMLRSA-N
XLogP3.27
TPSA226.28 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.53
LogP ≤ 53.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

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

9-[(2R)-2-[[octadecoxy(phenoxy)phosphoryl]methoxy]propyl]purin-6-amine
CID 176959248
2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-phenoxyphosphoryl]amino]propanoic acid;(E)-but-2-enedioic acid
CID 138556306
(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
9-[(2R)-2-[[2-octadecoxyethoxy(phenoxy)phosphoryl]methoxy]propyl]purin-6-amine
CID 90429193
9-[2-[[2-octadecan-2-yloxyethoxy(phenoxy)phosphoryl]methoxy]propyl]purin-6-amine
CID 90429202
1-(6-aminopurin-9-yl)propan-2-yloxymethylphosphonic acid;tris((E)-but-2-enedioic acid)
CID 174054141
N-[2-[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-phenoxyphosphoryl]oxyethyl]docosa-4,7,10,13,16,19-hexaenamide
CID 123150832
9-[2-[[chloromethyl(phenoxy)phosphoryl]methoxy]propyl]purin-6-amine
CID 123273553
[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate;bis((E)-but-2-enedioic acid)
CID 122656731
[1-(6-aminopurin-9-yl)propan-2-yloxymethyl-(2,2-dimethylpropanoyloxy)phosphoryl] 2,2-dimethylpropanoate
CID 102095743

Frequently Asked Questions

What is the IUPAC name of 4-[1-(6-aminopurin-9-yl)propan-2-yloxymethyl-phenoxyphosphoryl]oxy-2,2-dimethylbutanoic acid;(E)-but-2-enedioic acid?
The IUPAC name of 4-[1-(6-aminopurin-9-yl)propan-2-yloxymethyl-phenoxyphosphoryl]oxy-2,2-dimethylbutanoic acid;(E)-but-2-enedioic acid (CID 146473292) is 4-[1-(6-aminopurin-9-yl)propan-2-yloxymethyl-phenoxyphosphoryl]oxy-2,2-dimethylbutanoic acid;(E)-but-2-enedioic acid.
What is the SMILES notation for 4-[1-(6-aminopurin-9-yl)propan-2-yloxymethyl-phenoxyphosphoryl]oxy-2,2-dimethylbutanoic acid;(E)-but-2-enedioic acid?
The canonical SMILES for 4-[1-(6-aminopurin-9-yl)propan-2-yloxymethyl-phenoxyphosphoryl]oxy-2,2-dimethylbutanoic acid;(E)-but-2-enedioic acid is CC(Cn1cnc2c(N)ncnc21)OCP(=O)(OCCC(C)(C)C(=O)O)Oc1ccccc1.O=C(O)/C=C/C(=O)O.
What is the InChIKey of 4-[1-(6-aminopurin-9-yl)propan-2-yloxymethyl-phenoxyphosphoryl]oxy-2,2-dimethylbutanoic acid;(E)-but-2-enedioic acid?
The InChIKey is OGGCDXVPMRDFOM-WLHGVMLRSA-N. The full InChI is InChI=1S/C21H28N5O6P.C4H4O4/c1-15(11-26-13-25-17-18(22)23-12-24-19(17)26)30-14-33(29,32-16-7-5-4-6-8-16)31-10-9-21(2,3)20(27)28;5-3(6)1-2-4(7)8/h4-8,12-13,15H,9-11,14H2,1-3H3,(H,27,28)(H2,22,23,24);1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of 4-[1-(6-aminopurin-9-yl)propan-2-yloxymethyl-phenoxyphosphoryl]oxy-2,2-dimethylbutanoic acid;(E)-but-2-enedioic acid?
4-[1-(6-aminopurin-9-yl)propan-2-yloxymethyl-phenoxyphosphoryl]oxy-2,2-dimethylbutanoic acid;(E)-but-2-enedioic acid has a molecular weight of 593.53 g/mol, XLogP of 3.27, 14 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(6-aminopurin-9-yl)propan-2-yloxymethyl-phenoxyphosphoryl]oxy-2,2-dimethylbutanoic acid;(E)-but-2-enedioic acid is sourced from PubChem (CID 146473292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).