N-[3-[5-(2-diethoxyphosphorylethenyl)-3,4-dihydroxyoxolan-2-yl]triazolo[4,5-d]pyrimidin-7-yl]benzamide

C21H25N6O7P — CID 74948506

IUPACN-[3-[5-(2-diethoxyphosphorylethenyl)-3,4-dihydroxyoxolan-2-yl]triazolo[4,5-d]pyrimidin-7-yl]benzamide
SMILESCCOP(=O)(C=CC1OC(n2nnc3c(NC(=O)c4ccccc4)ncnc32)C(O)C1O)OCC
InChIInChI=1S/C21H25N6O7P/c1-3-32-35(31,33-4-2)11-10-14-16(28)17(29)21(34-14)27-19-15(25-26-27)18(22-12-23-19)24-20(30)13-8-6-5-7-9-13/h5-12,14,16-17,21,28-29H,3-4H2,1-2H3,(H,22,23,24,30)
InChIKeyIKGRJZWVWIXAAC-UHFFFAOYSA-N
MW504.44 g/mol
LogP1.87
Rot. Bonds9

About N-[3-[5-(2-diethoxyphosphorylethenyl)-3,4-dihydroxyoxolan-2-yl]triazolo[4,5-d]pyrimidin-7-yl]benzamide

N-[3-[5-(2-diethoxyphosphorylethenyl)-3,4-dihydroxyoxolan-2-yl]triazolo[4,5-d]pyrimidin-7-yl]benzamide (PubChem CID 74948506) has the molecular formula C21H25N6O7P and a molecular weight of 504.44 g/mol. Its IUPAC name is N-[3-[5-(2-diethoxyphosphorylethenyl)-3,4-dihydroxyoxolan-2-yl]triazolo[4,5-d]pyrimidin-7-yl]benzamide.

Molecular Properties

Compound NameN-[3-[5-(2-diethoxyphosphorylethenyl)-3,4-dihydroxyoxolan-2-yl]triazolo[4,5-d]pyrimidin-7-yl]benzamide
PubChem CID74948506
Molecular FormulaC21H25N6O7P
Molecular Weight504.44 g/mol
Exact Mass504.15
IUPAC NameN-[3-[5-(2-diethoxyphosphorylethenyl)-3,4-dihydroxyoxolan-2-yl]triazolo[4,5-d]pyrimidin-7-yl]benzamide
SMILESCCOP(=O)(C=CC1OC(n2nnc3c(NC(=O)c4ccccc4)ncnc32)C(O)C1O)OCC
InChIInChI=1S/C21H25N6O7P/c1-3-32-35(31,33-4-2)11-10-14-16(28)17(29)21(34-14)27-19-15(25-26-27)18(22-12-23-19)24-20(30)13-8-6-5-7-9-13/h5-12,14,16-17,21,28-29H,3-4H2,1-2H3,(H,22,23,24,30)
InChIKeyIKGRJZWVWIXAAC-UHFFFAOYSA-N
XLogP1.87
TPSA170.81 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.44
LogP ≤ 51.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

2-[(2R,3S,4R,5R)-5-(7-benzamidotriazolo[4,5-d]pyrimidin-3-yl)-3,4-dihydroxyoxolan-2-yl]ethenylphosphonic acid
CID 91182958
N-[1-[(2R,3R,4S,5R)-5-[(E)-2-diethoxyphosphorylethenyl]-3,4-dihydroxyoxolan-2-yl]pyrazolo[3,4-d]pyrimidin-4-yl]benzamide
CID 59289252
N-[9-[(2R,3R,4S,5R)-5-(2-diethoxyphosphoryl-2-fluoroethenyl)-3,4-dihydroxyoxolan-2-yl]purin-6-yl]benzamide
CID 91434467
[[(E)-2-[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-3-hydroxy-4-methoxyoxolan-2-yl]ethenyl]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate
CID 171390955
N-[9-[5-[(E)-2-dimethoxyphosphorylethenyl]-3-fluoro-4-triethylsilyloxyoxolan-2-yl]purin-6-yl]benzamide
CID 87509177
(2R,3R,4S,5R)-5-(7-aminotriazolo[4,5-d]pyrimidin-3-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol;azane;N-[3-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]triazolo[4,5-d]pyrimidin-7-yl]benzamide;methane
CID 159973703
N-[3-[(2R,3S,4R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-fluoro-4-hydroxyoxolan-2-yl]triazolo[4,5-d]pyrimidin-7-yl]benzamide
CID 135312780
1-[(3R,4S)-5-[(E)-2-diethoxyphosphorylethenyl]-3,4-dihydroxyoxolan-2-yl]-1,2,4-triazole-3-carboxamide
CID 166843169
[(2R,3R,4S,5R)-5-(7-benzamidotriazolo[4,5-d]pyrimidin-3-yl)-2-ethyl-4-fluorooxolan-3-yl] hydrogen carbonate;[(2R,3R,4S,5R)-5-(7-benzamidotriazolo[4,5-d]pyrimidin-3-yl)-2-ethyl-4-fluorooxolan-3-yl] phenyl carbonate;methane
CID 158486264
N-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[(E)-3-(naphthalen-1-ylmethylamino)-3-oxoprop-1-enyl]oxolan-2-yl]purin-6-yl]benzamide
CID 51361630
N-[9-[(2R,3S,5R)-5-(dimethylphosphorylmethoxy)-3,4-dihydroxyoxolan-2-yl]purin-6-yl]benzamide
CID 159314215
N-[9-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide;N-[9-[(2R,3S,5R)-5-ethyl-3,4-dihydroxyoxolan-2-yl]purin-6-yl]benzamide
CID 163478876

Frequently Asked Questions

What is the IUPAC name of N-[3-[5-(2-diethoxyphosphorylethenyl)-3,4-dihydroxyoxolan-2-yl]triazolo[4,5-d]pyrimidin-7-yl]benzamide?
The IUPAC name of N-[3-[5-(2-diethoxyphosphorylethenyl)-3,4-dihydroxyoxolan-2-yl]triazolo[4,5-d]pyrimidin-7-yl]benzamide (CID 74948506) is N-[3-[5-(2-diethoxyphosphorylethenyl)-3,4-dihydroxyoxolan-2-yl]triazolo[4,5-d]pyrimidin-7-yl]benzamide.
What is the SMILES notation for N-[3-[5-(2-diethoxyphosphorylethenyl)-3,4-dihydroxyoxolan-2-yl]triazolo[4,5-d]pyrimidin-7-yl]benzamide?
The canonical SMILES for N-[3-[5-(2-diethoxyphosphorylethenyl)-3,4-dihydroxyoxolan-2-yl]triazolo[4,5-d]pyrimidin-7-yl]benzamide is CCOP(=O)(C=CC1OC(n2nnc3c(NC(=O)c4ccccc4)ncnc32)C(O)C1O)OCC.
What is the InChIKey of N-[3-[5-(2-diethoxyphosphorylethenyl)-3,4-dihydroxyoxolan-2-yl]triazolo[4,5-d]pyrimidin-7-yl]benzamide?
The InChIKey is IKGRJZWVWIXAAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N6O7P/c1-3-32-35(31,33-4-2)11-10-14-16(28)17(29)21(34-14)27-19-15(25-26-27)18(22-12-23-19)24-20(30)13-8-6-5-7-9-13/h5-12,14,16-17,21,28-29H,3-4H2,1-2H3,(H,22,23,24,30).
What are the key properties of N-[3-[5-(2-diethoxyphosphorylethenyl)-3,4-dihydroxyoxolan-2-yl]triazolo[4,5-d]pyrimidin-7-yl]benzamide?
N-[3-[5-(2-diethoxyphosphorylethenyl)-3,4-dihydroxyoxolan-2-yl]triazolo[4,5-d]pyrimidin-7-yl]benzamide has a molecular weight of 504.44 g/mol, XLogP of 1.87, 9 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-(2-diethoxyphosphorylethenyl)-3,4-dihydroxyoxolan-2-yl]triazolo[4,5-d]pyrimidin-7-yl]benzamide is sourced from PubChem (CID 74948506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).