1-(6-aminopurin-9-yl)propan-2-yloxymethylphosphonic acid;tris((E)-but-2-enedioic acid)

C21H26N5O16P — CID 174054141

About 1-(6-aminopurin-9-yl)propan-2-yloxymethylphosphonic acid;tris((E)-but-2-enedioic acid)

1-(6-aminopurin-9-yl)propan-2-yloxymethylphosphonic acid;tris((E)-but-2-enedioic acid) (PubChem CID 174054141) has the molecular formula C21H26N5O16P and a molecular weight of 635.43 g/mol. Its IUPAC name is 1-(6-aminopurin-9-yl)propan-2-yloxymethylphosphonic acid;tris((E)-but-2-enedioic acid).

Molecular Properties

• Compound Name: 1-(6-aminopurin-9-yl)propan-2-yloxymethylphosphonic acid;tris((E)-but-2-enedioic acid)
• PubChem CID: 174054141
• Molecular Formula: C21H26N5O16P
• Molecular Weight: 635.43 g/mol
• Exact Mass: 635.11
• IUPAC Name: 1-(6-aminopurin-9-yl)propan-2-yloxymethylphosphonic acid;tris((E)-but-2-enedioic acid)
• SMILES: CC(Cn1cnc2c(N)ncnc21)OCP(=O)(O)O.O=C(O)/C=C/C(=O)O.O=C(O)/C=C/C(=O)O.O=C(O)/C=C/C(=O)O
• InChI: InChI=1S/C9H14N5O4P.3C4H4O4/c1-6(18-5-19(15,16)17)2-14-4-13-7-8(10)11-3-12-9(7)14;3*5-3(6)1-2-4(7)8/h3-4,6H,2,5H2,1H3,(H2,10,11,12)(H2,15,16,17);3*1-2H,(H,5,6)(H,7,8)/b;3*2-1+
• InChIKey: RNELNCNWHPVZEL-LDFLFNBESA-N
• XLogP: -0.92
• TPSA: 360.18 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	635.43
LogP ≤ 5	-0.92
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	13

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 1-(6-aminopurin-9-yl)propan-2-yloxymethylphosphonic acid;tris((E)-but-2-enedioic acid)?

The IUPAC name of 1-(6-aminopurin-9-yl)propan-2-yloxymethylphosphonic acid;tris((E)-but-2-enedioic acid) (CID 174054141) is 1-(6-aminopurin-9-yl)propan-2-yloxymethylphosphonic acid;tris((E)-but-2-enedioic acid).

What is the SMILES notation for 1-(6-aminopurin-9-yl)propan-2-yloxymethylphosphonic acid;tris((E)-but-2-enedioic acid)?

The canonical SMILES for 1-(6-aminopurin-9-yl)propan-2-yloxymethylphosphonic acid;tris((E)-but-2-enedioic acid) is CC(Cn1cnc2c(N)ncnc21)OCP(=O)(O)O.O=C(O)/C=C/C(=O)O.O=C(O)/C=C/C(=O)O.O=C(O)/C=C/C(=O)O.

What is the InChIKey of 1-(6-aminopurin-9-yl)propan-2-yloxymethylphosphonic acid;tris((E)-but-2-enedioic acid)?

The InChIKey is RNELNCNWHPVZEL-LDFLFNBESA-N. The full InChI is InChI=1S/C9H14N5O4P.3C4H4O4/c1-6(18-5-19(15,16)17)2-14-4-13-7-8(10)11-3-12-9(7)14;3*5-3(6)1-2-4(7)8/h3-4,6H,2,5H2,1H3,(H2,10,11,12)(H2,15,16,17);3*1-2H,(H,5,6)(H,7,8)/b;3*2-1+.

What are the key properties of 1-(6-aminopurin-9-yl)propan-2-yloxymethylphosphonic acid;tris((E)-but-2-enedioic acid)?

1-(6-aminopurin-9-yl)propan-2-yloxymethylphosphonic acid;tris((E)-but-2-enedioic acid) has a molecular weight of 635.43 g/mol, XLogP of -0.92, 11 rotatable bonds, 9 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(6-aminopurin-9-yl)propan-2-yloxymethylphosphonic acid;tris((E)-but-2-enedioic acid) is sourced from PubChem (CID 174054141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).