[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(3,5-dioxo-1,2,4-triazin-2-yl)oxolan-2-yl]methyl acetate

C14H17N3O9 — CID 16574

💊View drug profile → azaribine
IUPAC[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(3,5-dioxo-1,2,4-triazin-2-yl)oxolan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](n2ncc(=O)[nH]c2=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C14H17N3O9/c1-6(18)23-5-9-11(24-7(2)19)12(25-8(3)20)13(26-9)17-14(22)16-10(21)4-15-17/h4,9,11-13H,5H2,1-3H3,(H,16,21,22)/t9-,11-,12-,13-/m1/s1
InChIKeyQQOBRRFOVWGIMD-OJAKKHQRSA-N
MW371.30 g/mol
LogP-1.74
Rot. Bonds5

About [(2R,3R,4R,5R)-3,4-diacetyloxy-5-(3,5-dioxo-1,2,4-triazin-2-yl)oxolan-2-yl]methyl acetate

[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(3,5-dioxo-1,2,4-triazin-2-yl)oxolan-2-yl]methyl acetate (PubChem CID 16574) has the molecular formula C14H17N3O9 and a molecular weight of 371.30 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-3,4-diacetyloxy-5-(3,5-dioxo-1,2,4-triazin-2-yl)oxolan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(3,5-dioxo-1,2,4-triazin-2-yl)oxolan-2-yl]methyl acetate
PubChem CID16574
Molecular FormulaC14H17N3O9
Molecular Weight371.30 g/mol
Exact Mass371.10
IUPAC Name[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(3,5-dioxo-1,2,4-triazin-2-yl)oxolan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](n2ncc(=O)[nH]c2=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C14H17N3O9/c1-6(18)23-5-9-11(24-7(2)19)12(25-8(3)20)13(26-9)17-14(22)16-10(21)4-15-17/h4,9,11-13H,5H2,1-3H3,(H,16,21,22)/t9-,11-,12-,13-/m1/s1
InChIKeyQQOBRRFOVWGIMD-OJAKKHQRSA-N
XLogP-1.74
TPSA155.88 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.30
LogP ≤ 5-1.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

6-Azauridine
CID 5901
2-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4H-1,2,4-triazine-3,5-dione
CID 233502
Azaribin
CID 249187
[(2R,4R,5R)-3,4-diacetyloxy-5-(3,5-dioxo-1,2,4-triazin-2-yl)oxolan-2-yl]methyl acetate
CID 2729602
4-butyl-2-(2,3,5-tri-O-acetyl-beta-d-ribofuranosyl)-2,3,4,5-tetrahydro-1,2,4-triazine-3,5-dione
CID 40818503
2-(2,3,4,6-tetra-O-acetyl-beta-d-glucopyranosyl)-1,2,4-triazine-3,5-dione
CID 15042825
2-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazine-3,5-dione
CID 23616094
[(2S,5S)-3,4-diacetyloxy-5-(3,5-dioxo-1,2,4-triazin-2-yl)oxolan-2-yl]methyl acetate
CID 57183107
2-[(2S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazine-3,5-dione
CID 57211261
[(2R,5R)-5-(3,5-dioxo-1,2,4-triazin-2-yl)-2-fluorooxolan-2-yl]methyl 2-methylpropanoate
CID 164881813
[(2R,5R)-3,4-diacetoxy-5-(5-oxo-3-thioxo-1,2,4-triazin-2-yl)tetrahydrofuran-2-yl]methyl acetate
CID 3006615
[(2R,5R)-3,4-diacetoxy-5-(3-oxo-5-thioxo-1,2,4-triazin-2-yl)tetrahydrofuran-2-yl]methyl acetate
CID 3006617

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-3,4-diacetyloxy-5-(3,5-dioxo-1,2,4-triazin-2-yl)oxolan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4R,5R)-3,4-diacetyloxy-5-(3,5-dioxo-1,2,4-triazin-2-yl)oxolan-2-yl]methyl acetate (CID 16574) is [(2R,3R,4R,5R)-3,4-diacetyloxy-5-(3,5-dioxo-1,2,4-triazin-2-yl)oxolan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4R,5R)-3,4-diacetyloxy-5-(3,5-dioxo-1,2,4-triazin-2-yl)oxolan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4R,5R)-3,4-diacetyloxy-5-(3,5-dioxo-1,2,4-triazin-2-yl)oxolan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](n2ncc(=O)[nH]c2=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3R,4R,5R)-3,4-diacetyloxy-5-(3,5-dioxo-1,2,4-triazin-2-yl)oxolan-2-yl]methyl acetate?
The InChIKey is QQOBRRFOVWGIMD-OJAKKHQRSA-N. The full InChI is InChI=1S/C14H17N3O9/c1-6(18)23-5-9-11(24-7(2)19)12(25-8(3)20)13(26-9)17-14(22)16-10(21)4-15-17/h4,9,11-13H,5H2,1-3H3,(H,16,21,22)/t9-,11-,12-,13-/m1/s1.
What are the key properties of [(2R,3R,4R,5R)-3,4-diacetyloxy-5-(3,5-dioxo-1,2,4-triazin-2-yl)oxolan-2-yl]methyl acetate?
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(3,5-dioxo-1,2,4-triazin-2-yl)oxolan-2-yl]methyl acetate has a molecular weight of 371.30 g/mol, XLogP of -1.74, 5 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R)-3,4-diacetyloxy-5-(3,5-dioxo-1,2,4-triazin-2-yl)oxolan-2-yl]methyl acetate is sourced from PubChem (CID 16574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).