2-carboxy-5-hydroxyphenolate;1,3,5-triazin-1-ium-2,4,6-triamine;dihydrate

C10H16N6O6 — CID 139195937

IUPAC2-carboxy-5-hydroxyphenolate;1,3,5-triazin-1-ium-2,4,6-triamine;dihydrate
SMILESNc1nc(N)[nH+]c(N)n1.O.O.O=C(O)c1ccc(O)cc1[O-]
InChIInChI=1S/C7H6O4.C3H6N6.2H2O/c8-4-1-2-5(7(10)11)6(9)3-4;4-1-7-2(5)9-3(6)8-1;;/h1-3,8-9H,(H,10,11);(H6,4,5,6,7,8,9);2*1H2
InChIKeyXXYZOAZAANPZJX-UHFFFAOYSA-N
MW316.27 g/mol
LogP-3.45
Rot. Bonds1

About 2-carboxy-5-hydroxyphenolate;1,3,5-triazin-1-ium-2,4,6-triamine;dihydrate

2-carboxy-5-hydroxyphenolate;1,3,5-triazin-1-ium-2,4,6-triamine;dihydrate (PubChem CID 139195937) has the molecular formula C10H16N6O6 and a molecular weight of 316.27 g/mol. Its IUPAC name is 2-carboxy-5-hydroxyphenolate;1,3,5-triazin-1-ium-2,4,6-triamine;dihydrate.

Molecular Properties

Compound Name2-carboxy-5-hydroxyphenolate;1,3,5-triazin-1-ium-2,4,6-triamine;dihydrate
PubChem CID139195937
Molecular FormulaC10H16N6O6
Molecular Weight316.27 g/mol
Exact Mass316.11
IUPAC Name2-carboxy-5-hydroxyphenolate;1,3,5-triazin-1-ium-2,4,6-triamine;dihydrate
SMILESNc1nc(N)[nH+]c(N)n1.O.O.O=C(O)c1ccc(O)cc1[O-]
InChIInChI=1S/C7H6O4.C3H6N6.2H2O/c8-4-1-2-5(7(10)11)6(9)3-4;4-1-7-2(5)9-3(6)8-1;;/h1-3,8-9H,(H,10,11);(H6,4,5,6,7,8,9);2*1H2
InChIKeyXXYZOAZAANPZJX-UHFFFAOYSA-N
XLogP-3.45
TPSA261.57 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.27
LogP ≤ 5-3.45
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-carboxy-5-hydroxyphenolate;1,3,5-triazin-1-ium-2,4,6-triamine;dihydrate?
The IUPAC name of 2-carboxy-5-hydroxyphenolate;1,3,5-triazin-1-ium-2,4,6-triamine;dihydrate (CID 139195937) is 2-carboxy-5-hydroxyphenolate;1,3,5-triazin-1-ium-2,4,6-triamine;dihydrate.
What is the SMILES notation for 2-carboxy-5-hydroxyphenolate;1,3,5-triazin-1-ium-2,4,6-triamine;dihydrate?
The canonical SMILES for 2-carboxy-5-hydroxyphenolate;1,3,5-triazin-1-ium-2,4,6-triamine;dihydrate is Nc1nc(N)[nH+]c(N)n1.O.O.O=C(O)c1ccc(O)cc1[O-].
What is the InChIKey of 2-carboxy-5-hydroxyphenolate;1,3,5-triazin-1-ium-2,4,6-triamine;dihydrate?
The InChIKey is XXYZOAZAANPZJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6O4.C3H6N6.2H2O/c8-4-1-2-5(7(10)11)6(9)3-4;4-1-7-2(5)9-3(6)8-1;;/h1-3,8-9H,(H,10,11);(H6,4,5,6,7,8,9);2*1H2.
What are the key properties of 2-carboxy-5-hydroxyphenolate;1,3,5-triazin-1-ium-2,4,6-triamine;dihydrate?
2-carboxy-5-hydroxyphenolate;1,3,5-triazin-1-ium-2,4,6-triamine;dihydrate has a molecular weight of 316.27 g/mol, XLogP of -3.45, 1 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-carboxy-5-hydroxyphenolate;1,3,5-triazin-1-ium-2,4,6-triamine;dihydrate is sourced from PubChem (CID 139195937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).