[[4,6-bis[bis(hydroxymethyl)amino]-1,3,5-triazin-2-yl]amino]methanol;propanoic acid

C11H22N6O7 — CID 159530249

IUPAC[[4,6-bis[bis(hydroxymethyl)amino]-1,3,5-triazin-2-yl]amino]methanol;propanoic acid
SMILESCCC(=O)O.OCNc1nc(N(CO)CO)nc(N(CO)CO)n1
InChIInChI=1S/C8H16N6O5.C3H6O2/c15-1-9-6-10-7(13(2-16)3-17)12-8(11-6)14(4-18)5-19;1-2-3(4)5/h15-19H,1-5H2,(H,9,10,11,12);2H2,1H3,(H,4,5)
InChIKeyMCXCQTIDBSZKQB-UHFFFAOYSA-N
MW350.33 g/mol
LogP-2.87
Rot. Bonds9

About [[4,6-bis[bis(hydroxymethyl)amino]-1,3,5-triazin-2-yl]amino]methanol;propanoic acid

[[4,6-bis[bis(hydroxymethyl)amino]-1,3,5-triazin-2-yl]amino]methanol;propanoic acid (PubChem CID 159530249) has the molecular formula C11H22N6O7 and a molecular weight of 350.33 g/mol. Its IUPAC name is [[4,6-bis[bis(hydroxymethyl)amino]-1,3,5-triazin-2-yl]amino]methanol;propanoic acid.

Molecular Properties

Compound Name[[4,6-bis[bis(hydroxymethyl)amino]-1,3,5-triazin-2-yl]amino]methanol;propanoic acid
PubChem CID159530249
Molecular FormulaC11H22N6O7
Molecular Weight350.33 g/mol
Exact Mass350.15
IUPAC Name[[4,6-bis[bis(hydroxymethyl)amino]-1,3,5-triazin-2-yl]amino]methanol;propanoic acid
SMILESCCC(=O)O.OCNc1nc(N(CO)CO)nc(N(CO)CO)n1
InChIInChI=1S/C8H16N6O5.C3H6O2/c15-1-9-6-10-7(13(2-16)3-17)12-8(11-6)14(4-18)5-19;1-2-3(4)5/h15-19H,1-5H2,(H,9,10,11,12);2H2,1H3,(H,4,5)
InChIKeyMCXCQTIDBSZKQB-UHFFFAOYSA-N
XLogP-2.87
TPSA195.63 Ų
H-Bond Donors7
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500350.33
LogP ≤ 5-2.87
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [[4,6-bis[bis(hydroxymethyl)amino]-1,3,5-triazin-2-yl]amino]methanol;propanoic acid?
The IUPAC name of [[4,6-bis[bis(hydroxymethyl)amino]-1,3,5-triazin-2-yl]amino]methanol;propanoic acid (CID 159530249) is [[4,6-bis[bis(hydroxymethyl)amino]-1,3,5-triazin-2-yl]amino]methanol;propanoic acid.
What is the SMILES notation for [[4,6-bis[bis(hydroxymethyl)amino]-1,3,5-triazin-2-yl]amino]methanol;propanoic acid?
The canonical SMILES for [[4,6-bis[bis(hydroxymethyl)amino]-1,3,5-triazin-2-yl]amino]methanol;propanoic acid is CCC(=O)O.OCNc1nc(N(CO)CO)nc(N(CO)CO)n1.
What is the InChIKey of [[4,6-bis[bis(hydroxymethyl)amino]-1,3,5-triazin-2-yl]amino]methanol;propanoic acid?
The InChIKey is MCXCQTIDBSZKQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N6O5.C3H6O2/c15-1-9-6-10-7(13(2-16)3-17)12-8(11-6)14(4-18)5-19;1-2-3(4)5/h15-19H,1-5H2,(H,9,10,11,12);2H2,1H3,(H,4,5).
What are the key properties of [[4,6-bis[bis(hydroxymethyl)amino]-1,3,5-triazin-2-yl]amino]methanol;propanoic acid?
[[4,6-bis[bis(hydroxymethyl)amino]-1,3,5-triazin-2-yl]amino]methanol;propanoic acid has a molecular weight of 350.33 g/mol, XLogP of -2.87, 9 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [[4,6-bis[bis(hydroxymethyl)amino]-1,3,5-triazin-2-yl]amino]methanol;propanoic acid is sourced from PubChem (CID 159530249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).