(E)-but-2-enedioic acid;cyclobutyl 2-[[1-(6-aminopurin-9-yl)propan-2-yloxymethyl-phenoxyphosphoryl]amino]propanoate

C26H33N6O9P — CID 138556257

About (E)-but-2-enedioic acid;cyclobutyl 2-[[1-(6-aminopurin-9-yl)propan-2-yloxymethyl-phenoxyphosphoryl]amino]propanoate

(E)-but-2-enedioic acid;cyclobutyl 2-[[1-(6-aminopurin-9-yl)propan-2-yloxymethyl-phenoxyphosphoryl]amino]propanoate (PubChem CID 138556257) has the molecular formula C26H33N6O9P and a molecular weight of 604.56 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;cyclobutyl 2-[[1-(6-aminopurin-9-yl)propan-2-yloxymethyl-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: (E)-but-2-enedioic acid;cyclobutyl 2-[[1-(6-aminopurin-9-yl)propan-2-yloxymethyl-phenoxyphosphoryl]amino]propanoate
• PubChem CID: 138556257
• Molecular Formula: C26H33N6O9P
• Molecular Weight: 604.56 g/mol
• Exact Mass: 604.20
• IUPAC Name: (E)-but-2-enedioic acid;cyclobutyl 2-[[1-(6-aminopurin-9-yl)propan-2-yloxymethyl-phenoxyphosphoryl]amino]propanoate
• SMILES: CC(Cn1cnc2c(N)ncnc21)OCP(=O)(NC(C)C(=O)OC1CCC1)Oc1ccccc1.O=C(O)/C=C/C(=O)O
• InChI: InChI=1S/C22H29N6O5P.C4H4O4/c1-15(11-28-13-26-19-20(23)24-12-25-21(19)28)31-14-34(30,33-18-7-4-3-5-8-18)27-16(2)22(29)32-17-9-6-10-17;5-3(6)1-2-4(7)8/h3-5,7-8,12-13,15-17H,6,9-11,14H2,1-2H3,(H,27,30)(H2,23,24,25);1-2H,(H,5,6)(H,7,8)/b;2-1+
• InChIKey: PRZJIUQVDAZCGA-WLHGVMLRSA-N
• XLogP: 2.83
• TPSA: 218.08 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.56
LogP ≤ 5	2.83
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;cyclobutyl 2-[[1-(6-aminopurin-9-yl)propan-2-yloxymethyl-phenoxyphosphoryl]amino]propanoate?

The IUPAC name of (E)-but-2-enedioic acid;cyclobutyl 2-[[1-(6-aminopurin-9-yl)propan-2-yloxymethyl-phenoxyphosphoryl]amino]propanoate (CID 138556257) is (E)-but-2-enedioic acid;cyclobutyl 2-[[1-(6-aminopurin-9-yl)propan-2-yloxymethyl-phenoxyphosphoryl]amino]propanoate.

What is the SMILES notation for (E)-but-2-enedioic acid;cyclobutyl 2-[[1-(6-aminopurin-9-yl)propan-2-yloxymethyl-phenoxyphosphoryl]amino]propanoate?

The canonical SMILES for (E)-but-2-enedioic acid;cyclobutyl 2-[[1-(6-aminopurin-9-yl)propan-2-yloxymethyl-phenoxyphosphoryl]amino]propanoate is CC(Cn1cnc2c(N)ncnc21)OCP(=O)(NC(C)C(=O)OC1CCC1)Oc1ccccc1.O=C(O)/C=C/C(=O)O.

What is the InChIKey of (E)-but-2-enedioic acid;cyclobutyl 2-[[1-(6-aminopurin-9-yl)propan-2-yloxymethyl-phenoxyphosphoryl]amino]propanoate?

The InChIKey is PRZJIUQVDAZCGA-WLHGVMLRSA-N. The full InChI is InChI=1S/C22H29N6O5P.C4H4O4/c1-15(11-28-13-26-19-20(23)24-12-25-21(19)28)31-14-34(30,33-18-7-4-3-5-8-18)27-16(2)22(29)32-17-9-6-10-17;5-3(6)1-2-4(7)8/h3-5,7-8,12-13,15-17H,6,9-11,14H2,1-2H3,(H,27,30)(H2,23,24,25);1-2H,(H,5,6)(H,7,8)/b;2-1+.

What are the key properties of (E)-but-2-enedioic acid;cyclobutyl 2-[[1-(6-aminopurin-9-yl)propan-2-yloxymethyl-phenoxyphosphoryl]amino]propanoate?

(E)-but-2-enedioic acid;cyclobutyl 2-[[1-(6-aminopurin-9-yl)propan-2-yloxymethyl-phenoxyphosphoryl]amino]propanoate has a molecular weight of 604.56 g/mol, XLogP of 2.83, 13 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-but-2-enedioic acid;cyclobutyl 2-[[1-(6-aminopurin-9-yl)propan-2-yloxymethyl-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 138556257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).