6-amino-3-[(2R,4S,5S)-5-[difluoro(hydroxy)methyl]-4-hydroxyoxolan-2-yl]-1,4-dihydro-1,3,5-triazin-2-one

C8H12F2N4O4 — CID 121273274

IUPAC6-amino-3-[(2R,4S,5S)-5-[difluoro(hydroxy)methyl]-4-hydroxyoxolan-2-yl]-1,4-dihydro-1,3,5-triazin-2-one
SMILESNC1=NCN([C@H]2C[C@H](O)[C@@H](C(O)(F)F)O2)C(=O)N1
InChIInChI=1S/C8H12F2N4O4/c9-8(10,17)5-3(15)1-4(18-5)14-2-12-6(11)13-7(14)16/h3-5,15,17H,1-2H2,(H3,11,12,13,16)/t3-,4+,5-/m0/s1
InChIKeyZQCZJBJVXUDPBN-LMVFSUKVSA-N
MW266.20 g/mol
LogP-1.66
Rot. Bonds2

About 6-amino-3-[(2R,4S,5S)-5-[difluoro(hydroxy)methyl]-4-hydroxyoxolan-2-yl]-1,4-dihydro-1,3,5-triazin-2-one

6-amino-3-[(2R,4S,5S)-5-[difluoro(hydroxy)methyl]-4-hydroxyoxolan-2-yl]-1,4-dihydro-1,3,5-triazin-2-one (PubChem CID 121273274) has the molecular formula C8H12F2N4O4 and a molecular weight of 266.20 g/mol. Its IUPAC name is 6-amino-3-[(2R,4S,5S)-5-[difluoro(hydroxy)methyl]-4-hydroxyoxolan-2-yl]-1,4-dihydro-1,3,5-triazin-2-one.

Molecular Properties

Compound Name6-amino-3-[(2R,4S,5S)-5-[difluoro(hydroxy)methyl]-4-hydroxyoxolan-2-yl]-1,4-dihydro-1,3,5-triazin-2-one
PubChem CID121273274
Molecular FormulaC8H12F2N4O4
Molecular Weight266.20 g/mol
Exact Mass266.08
IUPAC Name6-amino-3-[(2R,4S,5S)-5-[difluoro(hydroxy)methyl]-4-hydroxyoxolan-2-yl]-1,4-dihydro-1,3,5-triazin-2-one
SMILESNC1=NCN([C@H]2C[C@H](O)[C@@H](C(O)(F)F)O2)C(=O)N1
InChIInChI=1S/C8H12F2N4O4/c9-8(10,17)5-3(15)1-4(18-5)14-2-12-6(11)13-7(14)16/h3-5,15,17H,1-2H2,(H3,11,12,13,16)/t3-,4+,5-/m0/s1
InChIKeyZQCZJBJVXUDPBN-LMVFSUKVSA-N
XLogP-1.66
TPSA120.41 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.20
LogP ≤ 5-1.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-amino-3-[(2R,4S,5S)-5-[difluoro(hydroxy)methyl]-4-hydroxyoxolan-2-yl]-1,4-dihydro-1,3,5-triazin-2-one?
The IUPAC name of 6-amino-3-[(2R,4S,5S)-5-[difluoro(hydroxy)methyl]-4-hydroxyoxolan-2-yl]-1,4-dihydro-1,3,5-triazin-2-one (CID 121273274) is 6-amino-3-[(2R,4S,5S)-5-[difluoro(hydroxy)methyl]-4-hydroxyoxolan-2-yl]-1,4-dihydro-1,3,5-triazin-2-one.
What is the SMILES notation for 6-amino-3-[(2R,4S,5S)-5-[difluoro(hydroxy)methyl]-4-hydroxyoxolan-2-yl]-1,4-dihydro-1,3,5-triazin-2-one?
The canonical SMILES for 6-amino-3-[(2R,4S,5S)-5-[difluoro(hydroxy)methyl]-4-hydroxyoxolan-2-yl]-1,4-dihydro-1,3,5-triazin-2-one is NC1=NCN([C@H]2C[C@H](O)[C@@H](C(O)(F)F)O2)C(=O)N1.
What is the InChIKey of 6-amino-3-[(2R,4S,5S)-5-[difluoro(hydroxy)methyl]-4-hydroxyoxolan-2-yl]-1,4-dihydro-1,3,5-triazin-2-one?
The InChIKey is ZQCZJBJVXUDPBN-LMVFSUKVSA-N. The full InChI is InChI=1S/C8H12F2N4O4/c9-8(10,17)5-3(15)1-4(18-5)14-2-12-6(11)13-7(14)16/h3-5,15,17H,1-2H2,(H3,11,12,13,16)/t3-,4+,5-/m0/s1.
What are the key properties of 6-amino-3-[(2R,4S,5S)-5-[difluoro(hydroxy)methyl]-4-hydroxyoxolan-2-yl]-1,4-dihydro-1,3,5-triazin-2-one?
6-amino-3-[(2R,4S,5S)-5-[difluoro(hydroxy)methyl]-4-hydroxyoxolan-2-yl]-1,4-dihydro-1,3,5-triazin-2-one has a molecular weight of 266.20 g/mol, XLogP of -1.66, 2 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-3-[(2R,4S,5S)-5-[difluoro(hydroxy)methyl]-4-hydroxyoxolan-2-yl]-1,4-dihydro-1,3,5-triazin-2-one is sourced from PubChem (CID 121273274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).