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

C22H27N6O13P — CID 162466587

IUPAC2-[7-cyano-3-[3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]-4-oxopyrazolo[4,5-d]triazin-5-yl]-2-diethoxyphosphorylacetic acid
SMILESCCOP(=O)(OCC)C(C(=O)O)n1nc(C#N)c2nnn(C3OC(COC(C)=O)C(OC(C)=O)C3OC(C)=O)c(=O)c21
InChIInChI=1S/C22H27N6O13P/c1-6-37-42(35,38-7-2)21(22(33)34)27-16-15(13(8-23)25-27)24-26-28(19(16)32)20-18(40-12(5)31)17(39-11(4)30)14(41-20)9-36-10(3)29/h14,17-18,20-21H,6-7,9H2,1-5H3,(H,33,34)
InChIKeyXYKLSSDROLHJTK-UHFFFAOYSA-N
MW614.46 g/mol
LogP0.03
Rot. Bonds12

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

2-[7-cyano-3-[3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]-4-oxopyrazolo[4,5-d]triazin-5-yl]-2-diethoxyphosphorylacetic acid (PubChem CID 162466587) has the molecular formula C22H27N6O13P and a molecular weight of 614.46 g/mol. Its IUPAC name is 2-[7-cyano-3-[3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]-4-oxopyrazolo[4,5-d]triazin-5-yl]-2-diethoxyphosphorylacetic acid.

Molecular Properties

Compound Name2-[7-cyano-3-[3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]-4-oxopyrazolo[4,5-d]triazin-5-yl]-2-diethoxyphosphorylacetic acid
PubChem CID162466587
Molecular FormulaC22H27N6O13P
Molecular Weight614.46 g/mol
Exact Mass614.14
IUPAC Name2-[7-cyano-3-[3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]-4-oxopyrazolo[4,5-d]triazin-5-yl]-2-diethoxyphosphorylacetic acid
SMILESCCOP(=O)(OCC)C(C(=O)O)n1nc(C#N)c2nnn(C3OC(COC(C)=O)C(OC(C)=O)C3OC(C)=O)c(=O)c21
InChIInChI=1S/C22H27N6O13P/c1-6-37-42(35,38-7-2)21(22(33)34)27-16-15(13(8-23)25-27)24-26-28(19(16)32)20-18(40-12(5)31)17(39-11(4)30)14(41-20)9-36-10(3)29/h14,17-18,20-21H,6-7,9H2,1-5H3,(H,33,34)
InChIKeyXYKLSSDROLHJTK-UHFFFAOYSA-N
XLogP0.03
TPSA250.35 Ų
H-Bond Donors1
H-Bond Acceptors18
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.46
LogP ≤ 50.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[7-cyano-3-[3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]-4-oxopyrazolo[4,5-d]triazin-5-yl]-2-diethoxyphosphorylacetic acid?
The IUPAC name of 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) is 2-[7-cyano-3-[3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]-4-oxopyrazolo[4,5-d]triazin-5-yl]-2-diethoxyphosphorylacetic acid.
What is the SMILES notation for 2-[7-cyano-3-[3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]-4-oxopyrazolo[4,5-d]triazin-5-yl]-2-diethoxyphosphorylacetic acid?
The canonical SMILES for 2-[7-cyano-3-[3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]-4-oxopyrazolo[4,5-d]triazin-5-yl]-2-diethoxyphosphorylacetic acid is CCOP(=O)(OCC)C(C(=O)O)n1nc(C#N)c2nnn(C3OC(COC(C)=O)C(OC(C)=O)C3OC(C)=O)c(=O)c21.
What is the InChIKey of 2-[7-cyano-3-[3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]-4-oxopyrazolo[4,5-d]triazin-5-yl]-2-diethoxyphosphorylacetic acid?
The InChIKey is XYKLSSDROLHJTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N6O13P/c1-6-37-42(35,38-7-2)21(22(33)34)27-16-15(13(8-23)25-27)24-26-28(19(16)32)20-18(40-12(5)31)17(39-11(4)30)14(41-20)9-36-10(3)29/h14,17-18,20-21H,6-7,9H2,1-5H3,(H,33,34).
What are the key properties of 2-[7-cyano-3-[3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]-4-oxopyrazolo[4,5-d]triazin-5-yl]-2-diethoxyphosphorylacetic acid?
2-[7-cyano-3-[3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]-4-oxopyrazolo[4,5-d]triazin-5-yl]-2-diethoxyphosphorylacetic acid has a molecular weight of 614.46 g/mol, XLogP of 0.03, 12 rotatable bonds, 1 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-cyano-3-[3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]-4-oxopyrazolo[4,5-d]triazin-5-yl]-2-diethoxyphosphorylacetic acid is sourced from PubChem (CID 162466587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).