[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

C15H19N6O16P3 — CID 162466601

IUPAC[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
SMILESCC(=O)OC1C(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)OC(n2nnc3c(C#N)nn(C)c3c2=O)C1OC(C)=O
InChIInChI=1S/C15H19N6O16P3/c1-6(22)33-12-9(5-32-39(28,29)37-40(30,31)36-38(25,26)27)35-15(13(12)34-7(2)23)21-14(24)11-10(17-19-21)8(4-16)18-20(11)3/h9,12-13,15H,5H2,1-3H3,(H,28,29)(H,30,31)(H2,25,26,27)
InChIKeyPGPFNNNYCMLIKT-UHFFFAOYSA-N
MW632.26 g/mol
LogP-1.50
Rot. Bonds10

About [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

[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 (PubChem CID 162466601) has the molecular formula C15H19N6O16P3 and a molecular weight of 632.26 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID162466601
Molecular FormulaC15H19N6O16P3
Molecular Weight632.26 g/mol
Exact Mass632.01
IUPAC Name[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
SMILESCC(=O)OC1C(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)OC(n2nnc3c(C#N)nn(C)c3c2=O)C1OC(C)=O
InChIInChI=1S/C15H19N6O16P3/c1-6(22)33-12-9(5-32-39(28,29)37-40(30,31)36-38(25,26)27)35-15(13(12)34-7(2)23)21-14(24)11-10(17-19-21)8(4-16)18-20(11)3/h9,12-13,15H,5H2,1-3H3,(H,28,29)(H,30,31)(H2,25,26,27)
InChIKeyPGPFNNNYCMLIKT-UHFFFAOYSA-N
XLogP-1.50
TPSA311.04 Ų
H-Bond Donors4
H-Bond Acceptors18
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.26
LogP ≤ 5-1.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CC(=O)OC1C(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)OC(n2nnc3c(C#N)nn(C)c3c2=O)C1OC(C)=O.
What is the InChIKey of [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?
The InChIKey is PGPFNNNYCMLIKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N6O16P3/c1-6(22)33-12-9(5-32-39(28,29)37-40(30,31)36-38(25,26)27)35-15(13(12)34-7(2)23)21-14(24)11-10(17-19-21)8(4-16)18-20(11)3/h9,12-13,15H,5H2,1-3H3,(H,28,29)(H,30,31)(H2,25,26,27).
What are the key properties of [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?
[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 has a molecular weight of 632.26 g/mol, XLogP of -1.50, 10 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 162466601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).