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

C8H14N4O3S — CID 5270803

IUPAC6-amino-3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)thiolan-2-yl]-1,4-dihydro-1,3,5-triazin-2-one
SMILESNC1=NCN([C@H]2C[C@H](O)[C@@H](CO)S2)C(=O)N1
InChIInChI=1S/C8H14N4O3S/c9-7-10-3-12(8(15)11-7)6-1-4(14)5(2-13)16-6/h4-6,13-14H,1-3H2,(H3,9,10,11,15)/t4-,5+,6+/m0/s1
InChIKeyQSLZXTXTGABORT-KVQBGUIXSA-N
MW246.29 g/mol
LogP-1.53
Rot. Bonds2

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

6-amino-3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)thiolan-2-yl]-1,4-dihydro-1,3,5-triazin-2-one (PubChem CID 5270803) has the molecular formula C8H14N4O3S and a molecular weight of 246.29 g/mol. Its IUPAC name is 6-amino-3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)thiolan-2-yl]-1,4-dihydro-1,3,5-triazin-2-one.

Molecular Properties

Compound Name6-amino-3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)thiolan-2-yl]-1,4-dihydro-1,3,5-triazin-2-one
PubChem CID5270803
Molecular FormulaC8H14N4O3S
Molecular Weight246.29 g/mol
Exact Mass246.08
IUPAC Name6-amino-3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)thiolan-2-yl]-1,4-dihydro-1,3,5-triazin-2-one
SMILESNC1=NCN([C@H]2C[C@H](O)[C@@H](CO)S2)C(=O)N1
InChIInChI=1S/C8H14N4O3S/c9-7-10-3-12(8(15)11-7)6-1-4(14)5(2-13)16-6/h4-6,13-14H,1-3H2,(H3,9,10,11,15)/t4-,5+,6+/m0/s1
InChIKeyQSLZXTXTGABORT-KVQBGUIXSA-N
XLogP-1.53
TPSA111.18 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.29
LogP ≤ 5-1.53
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,5R)-4-hydroxy-5-(hydroxymethyl)thiolan-2-yl]-1,4-dihydro-1,3,5-triazin-2-one?
The IUPAC name of 6-amino-3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)thiolan-2-yl]-1,4-dihydro-1,3,5-triazin-2-one (CID 5270803) is 6-amino-3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)thiolan-2-yl]-1,4-dihydro-1,3,5-triazin-2-one.
What is the SMILES notation for 6-amino-3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)thiolan-2-yl]-1,4-dihydro-1,3,5-triazin-2-one?
The canonical SMILES for 6-amino-3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)thiolan-2-yl]-1,4-dihydro-1,3,5-triazin-2-one is NC1=NCN([C@H]2C[C@H](O)[C@@H](CO)S2)C(=O)N1.
What is the InChIKey of 6-amino-3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)thiolan-2-yl]-1,4-dihydro-1,3,5-triazin-2-one?
The InChIKey is QSLZXTXTGABORT-KVQBGUIXSA-N. The full InChI is InChI=1S/C8H14N4O3S/c9-7-10-3-12(8(15)11-7)6-1-4(14)5(2-13)16-6/h4-6,13-14H,1-3H2,(H3,9,10,11,15)/t4-,5+,6+/m0/s1.
What are the key properties of 6-amino-3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)thiolan-2-yl]-1,4-dihydro-1,3,5-triazin-2-one?
6-amino-3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)thiolan-2-yl]-1,4-dihydro-1,3,5-triazin-2-one has a molecular weight of 246.29 g/mol, XLogP of -1.53, 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,5R)-4-hydroxy-5-(hydroxymethyl)thiolan-2-yl]-1,4-dihydro-1,3,5-triazin-2-one is sourced from PubChem (CID 5270803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).