2-[7-ethyl-3-[3-(hydroxymethyl)oxiran-2-yl]-4-oxopyrazolo[4,5-d]triazin-5-yl]acetamide

C11H14N6O4 — CID 162025599

IUPAC2-[7-ethyl-3-[3-(hydroxymethyl)oxiran-2-yl]-4-oxopyrazolo[4,5-d]triazin-5-yl]acetamide
SMILESCCc1nn(CC(N)=O)c2c(=O)n(C3OC3CO)nnc12
InChIInChI=1S/C11H14N6O4/c1-2-5-8-9(16(14-5)3-7(12)19)10(20)17(15-13-8)11-6(4-18)21-11/h6,11,18H,2-4H2,1H3,(H2,12,19)
InChIKeyHJAIJTJNNKQLJO-UHFFFAOYSA-N
MW294.27 g/mol
LogP-2.07
Rot. Bonds5

About 2-[7-ethyl-3-[3-(hydroxymethyl)oxiran-2-yl]-4-oxopyrazolo[4,5-d]triazin-5-yl]acetamide

2-[7-ethyl-3-[3-(hydroxymethyl)oxiran-2-yl]-4-oxopyrazolo[4,5-d]triazin-5-yl]acetamide (PubChem CID 162025599) has the molecular formula C11H14N6O4 and a molecular weight of 294.27 g/mol. Its IUPAC name is 2-[7-ethyl-3-[3-(hydroxymethyl)oxiran-2-yl]-4-oxopyrazolo[4,5-d]triazin-5-yl]acetamide.

Molecular Properties

Compound Name2-[7-ethyl-3-[3-(hydroxymethyl)oxiran-2-yl]-4-oxopyrazolo[4,5-d]triazin-5-yl]acetamide
PubChem CID162025599
Molecular FormulaC11H14N6O4
Molecular Weight294.27 g/mol
Exact Mass294.11
IUPAC Name2-[7-ethyl-3-[3-(hydroxymethyl)oxiran-2-yl]-4-oxopyrazolo[4,5-d]triazin-5-yl]acetamide
SMILESCCc1nn(CC(N)=O)c2c(=O)n(C3OC3CO)nnc12
InChIInChI=1S/C11H14N6O4/c1-2-5-8-9(16(14-5)3-7(12)19)10(20)17(15-13-8)11-6(4-18)21-11/h6,11,18H,2-4H2,1H3,(H2,12,19)
InChIKeyHJAIJTJNNKQLJO-UHFFFAOYSA-N
XLogP-2.07
TPSA141.45 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.27
LogP ≤ 5-2.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

[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
ethyl 5-carbamoyl-4-oxo-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pyrazolo[4,5-d]triazine-7-carboxylate
CID 163726228
N-[5-hydroxy-3-[3-(hydroxymethyl)oxiran-2-yl]-4-oxopyrazolo[4,5-d]triazin-7-yl]-4-(hydroxymethyl)benzamide
CID 162210232
7-amino-3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxopyrazolo[4,5-d]triazine-5-carbothioamide
CID 162466656
2-[cyanomethoxy-(propan-2-ylamino)phosphanyl]-2-[[3,4-diacetyloxy-5-[5-(2-amino-2-oxoethyl)-7-ethoxycarbonyl-4-oxopyrazolo[4,5-d]triazin-3-yl]oxolan-2-yl]methoxy]acetic acid
CID 162466666
6-amino-3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(hydroxymethylamino)triazin-4-one
CID 159557181
6-amino-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-7H-triazolo[4,5-e][1,3]diazepine-4,8-dione
CID 11810023
[5-[7-amino-5-(hydroxymethyl)-4-oxopyrazolo[4,5-d]triazin-3-yl]oxolan-2-yl]methyl acetate
CID 162466753
(2R,3R,4S,5R)-2-(7-amino-5-fluorotriazolo[4,5-d]pyrimidin-3-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 54041813
2-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-propyl-1,2,4-triazine-3,5-dione
CID 10589353
(2S,3S,4S,5R)-2-(7-amino-5-methylsulfanyltriazolo[4,5-d]pyrimidin-3-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 90673514
[3,4-diacetyloxy-5-[7-[3-(dimethylamino)propanoylamino]-5-methyl-4-oxopyrazolo[4,5-d]triazin-3-yl]oxolan-2-yl]methyl acetate
CID 162466699

Frequently Asked Questions

What is the IUPAC name of 2-[7-ethyl-3-[3-(hydroxymethyl)oxiran-2-yl]-4-oxopyrazolo[4,5-d]triazin-5-yl]acetamide?
The IUPAC name of 2-[7-ethyl-3-[3-(hydroxymethyl)oxiran-2-yl]-4-oxopyrazolo[4,5-d]triazin-5-yl]acetamide (CID 162025599) is 2-[7-ethyl-3-[3-(hydroxymethyl)oxiran-2-yl]-4-oxopyrazolo[4,5-d]triazin-5-yl]acetamide.
What is the SMILES notation for 2-[7-ethyl-3-[3-(hydroxymethyl)oxiran-2-yl]-4-oxopyrazolo[4,5-d]triazin-5-yl]acetamide?
The canonical SMILES for 2-[7-ethyl-3-[3-(hydroxymethyl)oxiran-2-yl]-4-oxopyrazolo[4,5-d]triazin-5-yl]acetamide is CCc1nn(CC(N)=O)c2c(=O)n(C3OC3CO)nnc12.
What is the InChIKey of 2-[7-ethyl-3-[3-(hydroxymethyl)oxiran-2-yl]-4-oxopyrazolo[4,5-d]triazin-5-yl]acetamide?
The InChIKey is HJAIJTJNNKQLJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N6O4/c1-2-5-8-9(16(14-5)3-7(12)19)10(20)17(15-13-8)11-6(4-18)21-11/h6,11,18H,2-4H2,1H3,(H2,12,19).
What are the key properties of 2-[7-ethyl-3-[3-(hydroxymethyl)oxiran-2-yl]-4-oxopyrazolo[4,5-d]triazin-5-yl]acetamide?
2-[7-ethyl-3-[3-(hydroxymethyl)oxiran-2-yl]-4-oxopyrazolo[4,5-d]triazin-5-yl]acetamide has a molecular weight of 294.27 g/mol, XLogP of -2.07, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-ethyl-3-[3-(hydroxymethyl)oxiran-2-yl]-4-oxopyrazolo[4,5-d]triazin-5-yl]acetamide is sourced from PubChem (CID 162025599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).