Tris(2-hydroxypropane-1,2,3-tricarboxylic acid);phosphoric acid;7H-purine

C₂₃H₃₁N₄O₂₅P — CID 159643932

About Tris(2-hydroxypropane-1,2,3-tricarboxylic acid);phosphoric acid;7H-purine

Tris(2-hydroxypropane-1,2,3-tricarboxylic acid);phosphoric acid;7H-purine (PubChem CID 159643932) has the molecular formula C₂₃H₃₁N₄O₂₅P and a molecular weight of 794.48 g/mol. Its IUPAC name is tris(2-hydroxypropane-1,2,3-tricarboxylic acid);phosphoric acid;7H-purine.

Molecular Properties

• Compound Name: Tris(2-hydroxypropane-1,2,3-tricarboxylic acid);phosphoric acid;7H-purine
• PubChem CID: 159643932
• Molecular Formula: C₂₃H₃₁N₄O₂₅P
• Molecular Weight: 794.48 g/mol
• Exact Mass: 794.10
• IUPAC Name: tris(2-hydroxypropane-1,2,3-tricarboxylic acid);phosphoric acid;7H-purine
• SMILES: O=C(O)CC(O)(CC(=O)O)C(=O)O.O=C(O)CC(O)(CC(=O)O)C(=O)O.O=C(O)CC(O)(CC(=O)O)C(=O)O.O=P(O)(O)O.c1ncc2[nH]cnc2n1
• InChI: InChI=1S/3C6H8O7.C5H4N4.H3O4P/c3*7-3(8)1-6(13,5(11)12)2-4(9)10;1-4-5(8-2-6-1)9-3-7-4;1-5(2,3)4/h3*13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);1-3H,(H,6,7,8,9);(H3,1,2,3,4)
• InChIKey: MQSCILPFJIVQQB-UHFFFAOYSA-N
• XLogP: -4.32
• TPSA: 528.61 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 16
• Rotatable Bonds: 15
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	794.48
LogP ≤ 5	-4.32
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Tris(2-hydroxypropane-1,2,3-tricarboxylic acid);phosphoric acid;7H-purine?

The IUPAC name of Tris(2-hydroxypropane-1,2,3-tricarboxylic acid);phosphoric acid;7H-purine (CID 159643932) is tris(2-hydroxypropane-1,2,3-tricarboxylic acid);phosphoric acid;7H-purine.

What is the SMILES notation for Tris(2-hydroxypropane-1,2,3-tricarboxylic acid);phosphoric acid;7H-purine?

The canonical SMILES for Tris(2-hydroxypropane-1,2,3-tricarboxylic acid);phosphoric acid;7H-purine is O=C(O)CC(O)(CC(=O)O)C(=O)O.O=C(O)CC(O)(CC(=O)O)C(=O)O.O=C(O)CC(O)(CC(=O)O)C(=O)O.O=P(O)(O)O.c1ncc2[nH]cnc2n1.

What is the InChIKey of Tris(2-hydroxypropane-1,2,3-tricarboxylic acid);phosphoric acid;7H-purine?

The InChIKey is MQSCILPFJIVQQB-UHFFFAOYSA-N. The full InChI is InChI=1S/3C6H8O7.C5H4N4.H3O4P/c3*7-3(8)1-6(13,5(11)12)2-4(9)10;1-4-5(8-2-6-1)9-3-7-4;1-5(2,3)4/h3*13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);1-3H,(H,6,7,8,9);(H3,1,2,3,4).

What are the key properties of Tris(2-hydroxypropane-1,2,3-tricarboxylic acid);phosphoric acid;7H-purine?

Tris(2-hydroxypropane-1,2,3-tricarboxylic acid);phosphoric acid;7H-purine has a molecular weight of 794.48 g/mol, XLogP of -4.32, 15 rotatable bonds, 16 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for Tris(2-hydroxypropane-1,2,3-tricarboxylic acid);phosphoric acid;7H-purine is sourced from PubChem (CID 159643932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 159643932 — identifiers, structure, computed properties (public domain)

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