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

C9H20N6O7 — CID 18431955

IUPAC[[4,6-bis[bis(hydroxymethyl)amino]-1,3,5-triazin-2-yl]-(hydroxymethyl)amino]methanol;hydrate
SMILESO.OCN(CO)c1nc(N(CO)CO)nc(N(CO)CO)n1
InChIInChI=1S/C9H18N6O6.H2O/c16-1-13(2-17)7-10-8(14(3-18)4-19)12-9(11-7)15(5-20)6-21;/h16-21H,1-6H2;1H2
InChIKeyLVRKGRJLEZJLKI-UHFFFAOYSA-N
MW324.29 g/mol
LogP-4.84
Rot. Bonds9

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

[[4,6-bis[bis(hydroxymethyl)amino]-1,3,5-triazin-2-yl]-(hydroxymethyl)amino]methanol;hydrate (PubChem CID 18431955) has the molecular formula C9H20N6O7 and a molecular weight of 324.29 g/mol. Its IUPAC name is [[4,6-bis[bis(hydroxymethyl)amino]-1,3,5-triazin-2-yl]-(hydroxymethyl)amino]methanol;hydrate.

Molecular Properties

Compound Name[[4,6-bis[bis(hydroxymethyl)amino]-1,3,5-triazin-2-yl]-(hydroxymethyl)amino]methanol;hydrate
PubChem CID18431955
Molecular FormulaC9H20N6O7
Molecular Weight324.29 g/mol
Exact Mass324.14
IUPAC Name[[4,6-bis[bis(hydroxymethyl)amino]-1,3,5-triazin-2-yl]-(hydroxymethyl)amino]methanol;hydrate
SMILESO.OCN(CO)c1nc(N(CO)CO)nc(N(CO)CO)n1
InChIInChI=1S/C9H18N6O6.H2O/c16-1-13(2-17)7-10-8(14(3-18)4-19)12-9(11-7)15(5-20)6-21;/h16-21H,1-6H2;1H2
InChIKeyLVRKGRJLEZJLKI-UHFFFAOYSA-N
XLogP-4.84
TPSA201.27 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500324.29
LogP ≤ 5-4.84
H-Bond Donors ≤ 56
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]-(hydroxymethyl)amino]methanol;hydrate?
The IUPAC name of [[4,6-bis[bis(hydroxymethyl)amino]-1,3,5-triazin-2-yl]-(hydroxymethyl)amino]methanol;hydrate (CID 18431955) is [[4,6-bis[bis(hydroxymethyl)amino]-1,3,5-triazin-2-yl]-(hydroxymethyl)amino]methanol;hydrate.
What is the SMILES notation for [[4,6-bis[bis(hydroxymethyl)amino]-1,3,5-triazin-2-yl]-(hydroxymethyl)amino]methanol;hydrate?
The canonical SMILES for [[4,6-bis[bis(hydroxymethyl)amino]-1,3,5-triazin-2-yl]-(hydroxymethyl)amino]methanol;hydrate is 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;hydrate?
The InChIKey is LVRKGRJLEZJLKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N6O6.H2O/c16-1-13(2-17)7-10-8(14(3-18)4-19)12-9(11-7)15(5-20)6-21;/h16-21H,1-6H2;1H2.
What are the key properties of [[4,6-bis[bis(hydroxymethyl)amino]-1,3,5-triazin-2-yl]-(hydroxymethyl)amino]methanol;hydrate?
[[4,6-bis[bis(hydroxymethyl)amino]-1,3,5-triazin-2-yl]-(hydroxymethyl)amino]methanol;hydrate has a molecular weight of 324.29 g/mol, XLogP of -4.84, 9 rotatable bonds, 6 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]-(hydroxymethyl)amino]methanol;hydrate is sourced from PubChem (CID 18431955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).