[5-[7-amino-5-(hydroxymethyl)-4-oxopyrazolo[4,5-d]triazin-3-yl]oxolan-2-yl]methyl acetate

C12H16N6O5 — CID 162466753

IUPAC[5-[7-amino-5-(hydroxymethyl)-4-oxopyrazolo[4,5-d]triazin-3-yl]oxolan-2-yl]methyl acetate
SMILESCC(=O)OCC1CCC(n2nnc3c(N)nn(CO)c3c2=O)O1
InChIInChI=1S/C12H16N6O5/c1-6(20)22-4-7-2-3-8(23-7)18-12(21)10-9(14-16-18)11(13)15-17(10)5-19/h7-8,19H,2-5H2,1H3,(H2,13,15)
InChIKeyOMXKFXUEBPYXGB-UHFFFAOYSA-N
MW324.30 g/mol
LogP-1.24
Rot. Bonds4

About [5-[7-amino-5-(hydroxymethyl)-4-oxopyrazolo[4,5-d]triazin-3-yl]oxolan-2-yl]methyl acetate

[5-[7-amino-5-(hydroxymethyl)-4-oxopyrazolo[4,5-d]triazin-3-yl]oxolan-2-yl]methyl acetate (PubChem CID 162466753) has the molecular formula C12H16N6O5 and a molecular weight of 324.30 g/mol. Its IUPAC name is [5-[7-amino-5-(hydroxymethyl)-4-oxopyrazolo[4,5-d]triazin-3-yl]oxolan-2-yl]methyl acetate.

Molecular Properties

Compound Name[5-[7-amino-5-(hydroxymethyl)-4-oxopyrazolo[4,5-d]triazin-3-yl]oxolan-2-yl]methyl acetate
PubChem CID162466753
Molecular FormulaC12H16N6O5
Molecular Weight324.30 g/mol
Exact Mass324.12
IUPAC Name[5-[7-amino-5-(hydroxymethyl)-4-oxopyrazolo[4,5-d]triazin-3-yl]oxolan-2-yl]methyl acetate
SMILESCC(=O)OCC1CCC(n2nnc3c(N)nn(CO)c3c2=O)O1
InChIInChI=1S/C12H16N6O5/c1-6(20)22-4-7-2-3-8(23-7)18-12(21)10-9(14-16-18)11(13)15-17(10)5-19/h7-8,19H,2-5H2,1H3,(H2,13,15)
InChIKeyOMXKFXUEBPYXGB-UHFFFAOYSA-N
XLogP-1.24
TPSA147.38 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.30
LogP ≤ 5-1.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze [5-[7-amino-5-(hydroxymethyl)-4-oxopyrazolo[4,5-d]triazin-3-yl]oxolan-2-yl]methyl acetate with MolForge

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Related Compounds

2-[3-[5-(acetyloxymethyl)oxolan-2-yl]-7-cyano-4-oxopyrazolo[4,5-d]triazin-5-yl]-2-diethoxyphosphorylacetic acid
CID 162466634
[3,4-diacetyloxy-5-[7-amino-5-(2-amino-2-oxoethyl)-4-oxopyrazolo[4,5-d]triazin-3-yl]oxolan-2-yl]methyl acetate
CID 162466620
[(2S,5R)-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl acetate
CID 135565968
[5-[5-(2-amino-2-oxoethyl)-4-oxo-7-propylpyrazolo[4,5-d]triazin-3-yl]-1,3-oxathiolan-2-yl]methyl acetate
CID 162466696
[(2S)-5-(5-amino-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)oxolan-2-yl]methyl acetate
CID 70667580
[(2S,5R)-5-(6-isocyanatopurin-9-yl)oxolan-2-yl]methyl acetate
CID 155062707
(5,6-dimethyloxan-2-yl)methyl acetate
CID 164565040
[(2S,5R)-5-(4-carbamoylbenzotriazol-1-yl)oxolan-2-yl]methoxy-N-oxophosphonamidic acid
CID 154990316
1-[(2R,5S)-5-[[hydroxy(methoxy)phosphinothioyl]oxymethyl]oxolan-2-yl]benzotriazole-4-carboxamide
CID 137452512
1-[5-(acetyloxymethyl)oxolan-2-yl]ethenyl 2-methylprop-2-enoate
CID 67891878
[5-(5-amino-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)oxolan-2-yl]methyl acetate;propan-2-yl hydrogen carbonate
CID 143615320
[(2R,5R)-5-acetyloxy-6-oxooxan-2-yl]methyl acetate
CID 102286991

Frequently Asked Questions

What is the IUPAC name of [5-[7-amino-5-(hydroxymethyl)-4-oxopyrazolo[4,5-d]triazin-3-yl]oxolan-2-yl]methyl acetate?
The IUPAC name of [5-[7-amino-5-(hydroxymethyl)-4-oxopyrazolo[4,5-d]triazin-3-yl]oxolan-2-yl]methyl acetate (CID 162466753) is [5-[7-amino-5-(hydroxymethyl)-4-oxopyrazolo[4,5-d]triazin-3-yl]oxolan-2-yl]methyl acetate.
What is the SMILES notation for [5-[7-amino-5-(hydroxymethyl)-4-oxopyrazolo[4,5-d]triazin-3-yl]oxolan-2-yl]methyl acetate?
The canonical SMILES for [5-[7-amino-5-(hydroxymethyl)-4-oxopyrazolo[4,5-d]triazin-3-yl]oxolan-2-yl]methyl acetate is CC(=O)OCC1CCC(n2nnc3c(N)nn(CO)c3c2=O)O1.
What is the InChIKey of [5-[7-amino-5-(hydroxymethyl)-4-oxopyrazolo[4,5-d]triazin-3-yl]oxolan-2-yl]methyl acetate?
The InChIKey is OMXKFXUEBPYXGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N6O5/c1-6(20)22-4-7-2-3-8(23-7)18-12(21)10-9(14-16-18)11(13)15-17(10)5-19/h7-8,19H,2-5H2,1H3,(H2,13,15).
What are the key properties of [5-[7-amino-5-(hydroxymethyl)-4-oxopyrazolo[4,5-d]triazin-3-yl]oxolan-2-yl]methyl acetate?
[5-[7-amino-5-(hydroxymethyl)-4-oxopyrazolo[4,5-d]triazin-3-yl]oxolan-2-yl]methyl acetate has a molecular weight of 324.30 g/mol, XLogP of -1.24, 4 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[7-amino-5-(hydroxymethyl)-4-oxopyrazolo[4,5-d]triazin-3-yl]oxolan-2-yl]methyl acetate is sourced from PubChem (CID 162466753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).