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

C23H31N4O25P — CID 159643932

IUPACtris(2-hydroxypropane-1,2,3-tricarboxylic acid);phosphoric acid;7H-purine
SMILESO=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
InChIInChI=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)
InChIKeyMQSCILPFJIVQQB-UHFFFAOYSA-N
MW794.48 g/mol
LogP-4.32
Rot. Bonds15

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 Nametris(2-hydroxypropane-1,2,3-tricarboxylic acid);phosphoric acid;7H-purine
PubChem CID159643932
Molecular FormulaC23H31N4O25P
Molecular Weight794.48 g/mol
Exact Mass794.10
IUPAC Nametris(2-hydroxypropane-1,2,3-tricarboxylic acid);phosphoric acid;7H-purine
SMILESO=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
InChIInChI=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)
InChIKeyMQSCILPFJIVQQB-UHFFFAOYSA-N
XLogP-4.32
TPSA528.61 Ų
H-Bond Donors16
H-Bond Acceptors16
Rotatable Bonds15
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500794.48
LogP ≤ 5-4.32
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

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Related Compounds

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CID 23072308
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CID 23509246
ethanol;7H-purine
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azane;2-hydroxypropane-1,2,3-tricarboxylic acid;phosphoric acid
CID 173367130
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CID 173242667
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CID 159888694
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CID 175511307
2-amino-3-phenylpropanoic acid;7H-purine
CID 174643505
7H-purine;pyridazine
CID 159359816
adamantane;7H-purine
CID 175120168
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CID 160695672

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).