2-[3-[5-(acetyloxymethyl)oxolan-2-yl]-7-cyano-4-oxopyrazolo[4,5-d]triazin-5-yl]-2-diethoxyphosphorylacetic acid

C18H23N6O9P — CID 162466634

IUPAC2-[3-[5-(acetyloxymethyl)oxolan-2-yl]-7-cyano-4-oxopyrazolo[4,5-d]triazin-5-yl]-2-diethoxyphosphorylacetic acid
SMILESCCOP(=O)(OCC)C(C(=O)O)n1nc(C#N)c2nnn(C3CCC(COC(C)=O)O3)c(=O)c21
InChIInChI=1S/C18H23N6O9P/c1-4-31-34(29,32-5-2)17(18(27)28)24-15-14(12(8-19)21-24)20-22-23(16(15)26)13-7-6-11(33-13)9-30-10(3)25/h11,13,17H,4-7,9H2,1-3H3,(H,27,28)
InChIKeyLLYITPJJKZYLLR-UHFFFAOYSA-N
MW498.39 g/mol
LogP0.95
Rot. Bonds10

About 2-[3-[5-(acetyloxymethyl)oxolan-2-yl]-7-cyano-4-oxopyrazolo[4,5-d]triazin-5-yl]-2-diethoxyphosphorylacetic acid

2-[3-[5-(acetyloxymethyl)oxolan-2-yl]-7-cyano-4-oxopyrazolo[4,5-d]triazin-5-yl]-2-diethoxyphosphorylacetic acid (PubChem CID 162466634) has the molecular formula C18H23N6O9P and a molecular weight of 498.39 g/mol. Its IUPAC name is 2-[3-[5-(acetyloxymethyl)oxolan-2-yl]-7-cyano-4-oxopyrazolo[4,5-d]triazin-5-yl]-2-diethoxyphosphorylacetic acid.

Molecular Properties

Compound Name2-[3-[5-(acetyloxymethyl)oxolan-2-yl]-7-cyano-4-oxopyrazolo[4,5-d]triazin-5-yl]-2-diethoxyphosphorylacetic acid
PubChem CID162466634
Molecular FormulaC18H23N6O9P
Molecular Weight498.39 g/mol
Exact Mass498.13
IUPAC Name2-[3-[5-(acetyloxymethyl)oxolan-2-yl]-7-cyano-4-oxopyrazolo[4,5-d]triazin-5-yl]-2-diethoxyphosphorylacetic acid
SMILESCCOP(=O)(OCC)C(C(=O)O)n1nc(C#N)c2nnn(C3CCC(COC(C)=O)O3)c(=O)c21
InChIInChI=1S/C18H23N6O9P/c1-4-31-34(29,32-5-2)17(18(27)28)24-15-14(12(8-19)21-24)20-22-23(16(15)26)13-7-6-11(33-13)9-30-10(3)25/h11,13,17H,4-7,9H2,1-3H3,(H,27,28)
InChIKeyLLYITPJJKZYLLR-UHFFFAOYSA-N
XLogP0.95
TPSA197.75 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.39
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Related Compounds

2-Diethoxyphosphoryl-2-[3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-7-propylpyrazolo[4,5-d]triazin-5-yl]acetic acid
CID 141746565
2-[7-Cyano-3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxopyrazolo[4,5-d]triazin-5-yl]-2-diethoxyphosphorylacetic acid
CID 141746576
2-Bis(propan-2-ylamino)phosphoryl-2-[[5-(7-cyano-5-methyl-4-oxopyrazolo[4,5-d]triazin-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]acetic acid
CID 141746578
2-[7-Cyano-3-[5-(hydroxymethyl)oxolan-2-yl]-4-oxopyrazolo[4,5-d]triazin-5-yl]-2-diethoxyphosphorylacetic acid
CID 141746583
2-Diethoxyphosphoryl-2-[3-[5-(hydroxymethyl)oxolan-2-yl]-4-oxo-7-propylpyrazolo[4,5-d]triazin-5-yl]acetic acid
CID 141746643
2-Diethoxyphosphoryl-2-[4-oxo-7-propyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pyrazolo[4,5-d]triazin-5-yl]acetic acid
CID 141746652
3-[3,4-Dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(hydroxymethyl)-4-oxopyrazolo[4,5-d]triazine-7-carbonitrile
CID 141746672
3-[3,4-Dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-4-oxopyrazolo[4,5-d]triazine-7-carbonitrile
CID 141746687
2-Diethoxyphosphoryl-2-[3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-ethoxycarbonyl-4-oxopyrazolo[4,5-d]triazin-5-yl]acetic acid
CID 141746698
[[5-(7-Cyano-5-methyl-4-oxopyrazolo[4,5-d]triazin-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 161400608
2-[7-Cyano-3-[3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]-4-oxopyrazolo[4,5-d]triazin-5-yl]-2-diethoxyphosphorylacetic acid
CID 162466587
[4-Acetyloxy-5-(7-cyano-5-methyl-4-oxopyrazolo[4,5-d]triazin-3-yl)-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] acetate
CID 162466601

Frequently Asked Questions

What is the IUPAC name of 2-[3-[5-(acetyloxymethyl)oxolan-2-yl]-7-cyano-4-oxopyrazolo[4,5-d]triazin-5-yl]-2-diethoxyphosphorylacetic acid?
The IUPAC name of 2-[3-[5-(acetyloxymethyl)oxolan-2-yl]-7-cyano-4-oxopyrazolo[4,5-d]triazin-5-yl]-2-diethoxyphosphorylacetic acid (CID 162466634) is 2-[3-[5-(acetyloxymethyl)oxolan-2-yl]-7-cyano-4-oxopyrazolo[4,5-d]triazin-5-yl]-2-diethoxyphosphorylacetic acid.
What is the SMILES notation for 2-[3-[5-(acetyloxymethyl)oxolan-2-yl]-7-cyano-4-oxopyrazolo[4,5-d]triazin-5-yl]-2-diethoxyphosphorylacetic acid?
The canonical SMILES for 2-[3-[5-(acetyloxymethyl)oxolan-2-yl]-7-cyano-4-oxopyrazolo[4,5-d]triazin-5-yl]-2-diethoxyphosphorylacetic acid is CCOP(=O)(OCC)C(C(=O)O)n1nc(C#N)c2nnn(C3CCC(COC(C)=O)O3)c(=O)c21.
What is the InChIKey of 2-[3-[5-(acetyloxymethyl)oxolan-2-yl]-7-cyano-4-oxopyrazolo[4,5-d]triazin-5-yl]-2-diethoxyphosphorylacetic acid?
The InChIKey is LLYITPJJKZYLLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N6O9P/c1-4-31-34(29,32-5-2)17(18(27)28)24-15-14(12(8-19)21-24)20-22-23(16(15)26)13-7-6-11(33-13)9-30-10(3)25/h11,13,17H,4-7,9H2,1-3H3,(H,27,28).
What are the key properties of 2-[3-[5-(acetyloxymethyl)oxolan-2-yl]-7-cyano-4-oxopyrazolo[4,5-d]triazin-5-yl]-2-diethoxyphosphorylacetic acid?
2-[3-[5-(acetyloxymethyl)oxolan-2-yl]-7-cyano-4-oxopyrazolo[4,5-d]triazin-5-yl]-2-diethoxyphosphorylacetic acid has a molecular weight of 498.39 g/mol, XLogP of 0.95, 10 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[5-(acetyloxymethyl)oxolan-2-yl]-7-cyano-4-oxopyrazolo[4,5-d]triazin-5-yl]-2-diethoxyphosphorylacetic acid is sourced from PubChem (CID 162466634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).