[(2S,3S,5R)-3-acetyloxy-5-(6-amino-2-oxo-1,4-dihydro-1,3,5-triazin-3-yl)thiolan-2-yl]methyl acetate

C12H18N4O5S — CID 11163316

IUPAC[(2S,3S,5R)-3-acetyloxy-5-(6-amino-2-oxo-1,4-dihydro-1,3,5-triazin-3-yl)thiolan-2-yl]methyl acetate
SMILESCC(=O)OC[C@@H]1S[C@@H](N2CN=C(N)NC2=O)C[C@@H]1OC(C)=O
InChIInChI=1S/C12H18N4O5S/c1-6(17)20-4-9-8(21-7(2)18)3-10(22-9)16-5-14-11(13)15-12(16)19/h8-10H,3-5H2,1-2H3,(H3,13,14,15,19)/t8-,9-,10+/m0/s1
InChIKeyBUBYDZRLVLOVQM-LPEHRKFASA-N
MW330.37 g/mol
LogP-0.39
Rot. Bonds4

About [(2S,3S,5R)-3-acetyloxy-5-(6-amino-2-oxo-1,4-dihydro-1,3,5-triazin-3-yl)thiolan-2-yl]methyl acetate

[(2S,3S,5R)-3-acetyloxy-5-(6-amino-2-oxo-1,4-dihydro-1,3,5-triazin-3-yl)thiolan-2-yl]methyl acetate (PubChem CID 11163316) has the molecular formula C12H18N4O5S and a molecular weight of 330.37 g/mol. Its IUPAC name is [(2S,3S,5R)-3-acetyloxy-5-(6-amino-2-oxo-1,4-dihydro-1,3,5-triazin-3-yl)thiolan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2S,3S,5R)-3-acetyloxy-5-(6-amino-2-oxo-1,4-dihydro-1,3,5-triazin-3-yl)thiolan-2-yl]methyl acetate
PubChem CID11163316
Molecular FormulaC12H18N4O5S
Molecular Weight330.37 g/mol
Exact Mass330.10
IUPAC Name[(2S,3S,5R)-3-acetyloxy-5-(6-amino-2-oxo-1,4-dihydro-1,3,5-triazin-3-yl)thiolan-2-yl]methyl acetate
SMILESCC(=O)OC[C@@H]1S[C@@H](N2CN=C(N)NC2=O)C[C@@H]1OC(C)=O
InChIInChI=1S/C12H18N4O5S/c1-6(17)20-4-9-8(21-7(2)18)3-10(22-9)16-5-14-11(13)15-12(16)19/h8-10H,3-5H2,1-2H3,(H3,13,14,15,19)/t8-,9-,10+/m0/s1
InChIKeyBUBYDZRLVLOVQM-LPEHRKFASA-N
XLogP-0.39
TPSA123.32 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.37
LogP ≤ 5-0.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [(2S,3S,5R)-3-acetyloxy-5-(6-amino-2-oxo-1,4-dihydro-1,3,5-triazin-3-yl)thiolan-2-yl]methyl acetate?
The IUPAC name of [(2S,3S,5R)-3-acetyloxy-5-(6-amino-2-oxo-1,4-dihydro-1,3,5-triazin-3-yl)thiolan-2-yl]methyl acetate (CID 11163316) is [(2S,3S,5R)-3-acetyloxy-5-(6-amino-2-oxo-1,4-dihydro-1,3,5-triazin-3-yl)thiolan-2-yl]methyl acetate.
What is the SMILES notation for [(2S,3S,5R)-3-acetyloxy-5-(6-amino-2-oxo-1,4-dihydro-1,3,5-triazin-3-yl)thiolan-2-yl]methyl acetate?
The canonical SMILES for [(2S,3S,5R)-3-acetyloxy-5-(6-amino-2-oxo-1,4-dihydro-1,3,5-triazin-3-yl)thiolan-2-yl]methyl acetate is CC(=O)OC[C@@H]1S[C@@H](N2CN=C(N)NC2=O)C[C@@H]1OC(C)=O.
What is the InChIKey of [(2S,3S,5R)-3-acetyloxy-5-(6-amino-2-oxo-1,4-dihydro-1,3,5-triazin-3-yl)thiolan-2-yl]methyl acetate?
The InChIKey is BUBYDZRLVLOVQM-LPEHRKFASA-N. The full InChI is InChI=1S/C12H18N4O5S/c1-6(17)20-4-9-8(21-7(2)18)3-10(22-9)16-5-14-11(13)15-12(16)19/h8-10H,3-5H2,1-2H3,(H3,13,14,15,19)/t8-,9-,10+/m0/s1.
What are the key properties of [(2S,3S,5R)-3-acetyloxy-5-(6-amino-2-oxo-1,4-dihydro-1,3,5-triazin-3-yl)thiolan-2-yl]methyl acetate?
[(2S,3S,5R)-3-acetyloxy-5-(6-amino-2-oxo-1,4-dihydro-1,3,5-triazin-3-yl)thiolan-2-yl]methyl acetate has a molecular weight of 330.37 g/mol, XLogP of -0.39, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,5R)-3-acetyloxy-5-(6-amino-2-oxo-1,4-dihydro-1,3,5-triazin-3-yl)thiolan-2-yl]methyl acetate is sourced from PubChem (CID 11163316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).