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

C13H26N6O8 — CID 159212525

IUPAC[[4,6-bis[bis(hydroxymethyl)amino]-1,3,5-triazin-2-yl]-(hydroxymethyl)amino]methanol;2-methylpropanoic acid
SMILESCC(C)C(=O)O.OCN(CO)c1nc(N(CO)CO)nc(N(CO)CO)n1
InChIInChI=1S/C9H18N6O6.C4H8O2/c16-1-13(2-17)7-10-8(14(3-18)4-19)12-9(11-7)15(5-20)6-21;1-3(2)4(5)6/h16-21H,1-6H2;3H,1-2H3,(H,5,6)
InChIKeyKQRBEZUKSOHWKI-UHFFFAOYSA-N
MW394.39 g/mol
LogP-3.28
Rot. Bonds10

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

[[4,6-bis[bis(hydroxymethyl)amino]-1,3,5-triazin-2-yl]-(hydroxymethyl)amino]methanol;2-methylpropanoic acid (PubChem CID 159212525) has the molecular formula C13H26N6O8 and a molecular weight of 394.39 g/mol. Its IUPAC name is [[4,6-bis[bis(hydroxymethyl)amino]-1,3,5-triazin-2-yl]-(hydroxymethyl)amino]methanol;2-methylpropanoic acid.

Molecular Properties

Compound Name[[4,6-bis[bis(hydroxymethyl)amino]-1,3,5-triazin-2-yl]-(hydroxymethyl)amino]methanol;2-methylpropanoic acid
PubChem CID159212525
Molecular FormulaC13H26N6O8
Molecular Weight394.39 g/mol
Exact Mass394.18
IUPAC Name[[4,6-bis[bis(hydroxymethyl)amino]-1,3,5-triazin-2-yl]-(hydroxymethyl)amino]methanol;2-methylpropanoic acid
SMILESCC(C)C(=O)O.OCN(CO)c1nc(N(CO)CO)nc(N(CO)CO)n1
InChIInChI=1S/C9H18N6O6.C4H8O2/c16-1-13(2-17)7-10-8(14(3-18)4-19)12-9(11-7)15(5-20)6-21;1-3(2)4(5)6/h16-21H,1-6H2;3H,1-2H3,(H,5,6)
InChIKeyKQRBEZUKSOHWKI-UHFFFAOYSA-N
XLogP-3.28
TPSA207.07 Ų
H-Bond Donors7
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500394.39
LogP ≤ 5-3.28
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1013

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]-(hydroxymethyl)amino]methanol;2-methylpropanoic acid?
The IUPAC name of [[4,6-bis[bis(hydroxymethyl)amino]-1,3,5-triazin-2-yl]-(hydroxymethyl)amino]methanol;2-methylpropanoic acid (CID 159212525) is [[4,6-bis[bis(hydroxymethyl)amino]-1,3,5-triazin-2-yl]-(hydroxymethyl)amino]methanol;2-methylpropanoic acid.
What is the SMILES notation for [[4,6-bis[bis(hydroxymethyl)amino]-1,3,5-triazin-2-yl]-(hydroxymethyl)amino]methanol;2-methylpropanoic acid?
The canonical SMILES for [[4,6-bis[bis(hydroxymethyl)amino]-1,3,5-triazin-2-yl]-(hydroxymethyl)amino]methanol;2-methylpropanoic acid is CC(C)C(=O)O.OCN(CO)c1nc(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]-(hydroxymethyl)amino]methanol;2-methylpropanoic acid?
The InChIKey is KQRBEZUKSOHWKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N6O6.C4H8O2/c16-1-13(2-17)7-10-8(14(3-18)4-19)12-9(11-7)15(5-20)6-21;1-3(2)4(5)6/h16-21H,1-6H2;3H,1-2H3,(H,5,6).
What are the key properties of [[4,6-bis[bis(hydroxymethyl)amino]-1,3,5-triazin-2-yl]-(hydroxymethyl)amino]methanol;2-methylpropanoic acid?
[[4,6-bis[bis(hydroxymethyl)amino]-1,3,5-triazin-2-yl]-(hydroxymethyl)amino]methanol;2-methylpropanoic acid has a molecular weight of 394.39 g/mol, XLogP of -3.28, 10 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [[4,6-bis[bis(hydroxymethyl)amino]-1,3,5-triazin-2-yl]-(hydroxymethyl)amino]methanol;2-methylpropanoic acid is sourced from PubChem (CID 159212525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).