bis(2-hydroxypropane-1,2,3-tricarboxylic acid);1,3,5-triazine-2,4,6-triamine

C15H22N6O14 — CID 71369036

IUPACbis(2-hydroxypropane-1,2,3-tricarboxylic acid);1,3,5-triazine-2,4,6-triamine
SMILESNc1nc(N)nc(N)n1.O=C(O)CC(O)(CC(=O)O)C(=O)O.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/2C6H8O7.C3H6N6/c2*7-3(8)1-6(13,5(11)12)2-4(9)10;4-1-7-2(5)9-3(6)8-1/h2*13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);(H6,4,5,6,7,8,9)
InChIKeyBIEDPEJSUDDFTN-UHFFFAOYSA-N
MW510.37 g/mol
LogP-3.88
Rot. Bonds10

About bis(2-hydroxypropane-1,2,3-tricarboxylic acid);1,3,5-triazine-2,4,6-triamine

bis(2-hydroxypropane-1,2,3-tricarboxylic acid);1,3,5-triazine-2,4,6-triamine (PubChem CID 71369036) has the molecular formula C15H22N6O14 and a molecular weight of 510.37 g/mol. Its IUPAC name is bis(2-hydroxypropane-1,2,3-tricarboxylic acid);1,3,5-triazine-2,4,6-triamine.

Molecular Properties

Compound Namebis(2-hydroxypropane-1,2,3-tricarboxylic acid);1,3,5-triazine-2,4,6-triamine
PubChem CID71369036
Molecular FormulaC15H22N6O14
Molecular Weight510.37 g/mol
Exact Mass510.12
IUPAC Namebis(2-hydroxypropane-1,2,3-tricarboxylic acid);1,3,5-triazine-2,4,6-triamine
SMILESNc1nc(N)nc(N)n1.O=C(O)CC(O)(CC(=O)O)C(=O)O.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/2C6H8O7.C3H6N6/c2*7-3(8)1-6(13,5(11)12)2-4(9)10;4-1-7-2(5)9-3(6)8-1/h2*13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);(H6,4,5,6,7,8,9)
InChIKeyBIEDPEJSUDDFTN-UHFFFAOYSA-N
XLogP-3.88
TPSA380.99 Ų
H-Bond Donors11
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500510.37
LogP ≤ 5-3.88
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1014

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of bis(2-hydroxypropane-1,2,3-tricarboxylic acid);1,3,5-triazine-2,4,6-triamine?
The IUPAC name of bis(2-hydroxypropane-1,2,3-tricarboxylic acid);1,3,5-triazine-2,4,6-triamine (CID 71369036) is bis(2-hydroxypropane-1,2,3-tricarboxylic acid);1,3,5-triazine-2,4,6-triamine.
What is the SMILES notation for bis(2-hydroxypropane-1,2,3-tricarboxylic acid);1,3,5-triazine-2,4,6-triamine?
The canonical SMILES for bis(2-hydroxypropane-1,2,3-tricarboxylic acid);1,3,5-triazine-2,4,6-triamine is Nc1nc(N)nc(N)n1.O=C(O)CC(O)(CC(=O)O)C(=O)O.O=C(O)CC(O)(CC(=O)O)C(=O)O.
What is the InChIKey of bis(2-hydroxypropane-1,2,3-tricarboxylic acid);1,3,5-triazine-2,4,6-triamine?
The InChIKey is BIEDPEJSUDDFTN-UHFFFAOYSA-N. The full InChI is InChI=1S/2C6H8O7.C3H6N6/c2*7-3(8)1-6(13,5(11)12)2-4(9)10;4-1-7-2(5)9-3(6)8-1/h2*13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);(H6,4,5,6,7,8,9).
What are the key properties of bis(2-hydroxypropane-1,2,3-tricarboxylic acid);1,3,5-triazine-2,4,6-triamine?
bis(2-hydroxypropane-1,2,3-tricarboxylic acid);1,3,5-triazine-2,4,6-triamine has a molecular weight of 510.37 g/mol, XLogP of -3.88, 10 rotatable bonds, 11 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-hydroxypropane-1,2,3-tricarboxylic acid);1,3,5-triazine-2,4,6-triamine is sourced from PubChem (CID 71369036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).