4-amino-1-[(1S)-2,3-dihydroxy-1-(2-hydroxyethoxy)propyl]-1,3,5-triazin-2-one

C8H14N4O5 — CID 70895008

IUPAC4-amino-1-[(1S)-2,3-dihydroxy-1-(2-hydroxyethoxy)propyl]-1,3,5-triazin-2-one
SMILESNc1ncn([C@@H](OCCO)C(O)CO)c(=O)n1
InChIInChI=1S/C8H14N4O5/c9-7-10-4-12(8(16)11-7)6(5(15)3-14)17-2-1-13/h4-6,13-15H,1-3H2,(H2,9,11,16)/t5?,6-/m0/s1
InChIKeyPLQLCVVJNHTAFB-GDVGLLTNSA-N
MW246.22 g/mol
LogP-2.92
Rot. Bonds6

About 4-amino-1-[(1S)-2,3-dihydroxy-1-(2-hydroxyethoxy)propyl]-1,3,5-triazin-2-one

4-amino-1-[(1S)-2,3-dihydroxy-1-(2-hydroxyethoxy)propyl]-1,3,5-triazin-2-one (PubChem CID 70895008) has the molecular formula C8H14N4O5 and a molecular weight of 246.22 g/mol. Its IUPAC name is 4-amino-1-[(1S)-2,3-dihydroxy-1-(2-hydroxyethoxy)propyl]-1,3,5-triazin-2-one.

Molecular Properties

Compound Name4-amino-1-[(1S)-2,3-dihydroxy-1-(2-hydroxyethoxy)propyl]-1,3,5-triazin-2-one
PubChem CID70895008
Molecular FormulaC8H14N4O5
Molecular Weight246.22 g/mol
Exact Mass246.10
IUPAC Name4-amino-1-[(1S)-2,3-dihydroxy-1-(2-hydroxyethoxy)propyl]-1,3,5-triazin-2-one
SMILESNc1ncn([C@@H](OCCO)C(O)CO)c(=O)n1
InChIInChI=1S/C8H14N4O5/c9-7-10-4-12(8(16)11-7)6(5(15)3-14)17-2-1-13/h4-6,13-15H,1-3H2,(H2,9,11,16)/t5?,6-/m0/s1
InChIKeyPLQLCVVJNHTAFB-GDVGLLTNSA-N
XLogP-2.92
TPSA143.72 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.22
LogP ≤ 5-2.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[(1S)-2,3-dihydroxy-1-(2-hydroxyethoxy)propyl]-1,3,5-triazin-2-one?
The IUPAC name of 4-amino-1-[(1S)-2,3-dihydroxy-1-(2-hydroxyethoxy)propyl]-1,3,5-triazin-2-one (CID 70895008) is 4-amino-1-[(1S)-2,3-dihydroxy-1-(2-hydroxyethoxy)propyl]-1,3,5-triazin-2-one.
What is the SMILES notation for 4-amino-1-[(1S)-2,3-dihydroxy-1-(2-hydroxyethoxy)propyl]-1,3,5-triazin-2-one?
The canonical SMILES for 4-amino-1-[(1S)-2,3-dihydroxy-1-(2-hydroxyethoxy)propyl]-1,3,5-triazin-2-one is Nc1ncn([C@@H](OCCO)C(O)CO)c(=O)n1.
What is the InChIKey of 4-amino-1-[(1S)-2,3-dihydroxy-1-(2-hydroxyethoxy)propyl]-1,3,5-triazin-2-one?
The InChIKey is PLQLCVVJNHTAFB-GDVGLLTNSA-N. The full InChI is InChI=1S/C8H14N4O5/c9-7-10-4-12(8(16)11-7)6(5(15)3-14)17-2-1-13/h4-6,13-15H,1-3H2,(H2,9,11,16)/t5?,6-/m0/s1.
What are the key properties of 4-amino-1-[(1S)-2,3-dihydroxy-1-(2-hydroxyethoxy)propyl]-1,3,5-triazin-2-one?
4-amino-1-[(1S)-2,3-dihydroxy-1-(2-hydroxyethoxy)propyl]-1,3,5-triazin-2-one has a molecular weight of 246.22 g/mol, XLogP of -2.92, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-[(1S)-2,3-dihydroxy-1-(2-hydroxyethoxy)propyl]-1,3,5-triazin-2-one is sourced from PubChem (CID 70895008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).