2-[(2R,3S,4R,5R)-5-(7-benzamidotriazolo[4,5-d]pyrimidin-3-yl)-3,4-dihydroxyoxolan-2-yl]ethenylphosphonic acid

C17H17N6O7P — CID 91182958

IUPAC2-[(2R,3S,4R,5R)-5-(7-benzamidotriazolo[4,5-d]pyrimidin-3-yl)-3,4-dihydroxyoxolan-2-yl]ethenylphosphonic acid
SMILESO=C(Nc1ncnc2c1nnn2[C@@H]1O[C@H](C=CP(=O)(O)O)[C@@H](O)[C@H]1O)c1ccccc1
InChIInChI=1S/C17H17N6O7P/c24-12-10(6-7-31(27,28)29)30-17(13(12)25)23-15-11(21-22-23)14(18-8-19-15)20-16(26)9-4-2-1-3-5-9/h1-8,10,12-13,17,24-25H,(H2,27,28,29)(H,18,19,20,26)/t10-,12-,13-,17-/m1/s1
InChIKeyPFJXAGYOWNHGKL-CNEMSGBDSA-N
MW448.33 g/mol
LogP-0.22
Rot. Bonds5

About 2-[(2R,3S,4R,5R)-5-(7-benzamidotriazolo[4,5-d]pyrimidin-3-yl)-3,4-dihydroxyoxolan-2-yl]ethenylphosphonic acid

2-[(2R,3S,4R,5R)-5-(7-benzamidotriazolo[4,5-d]pyrimidin-3-yl)-3,4-dihydroxyoxolan-2-yl]ethenylphosphonic acid (PubChem CID 91182958) has the molecular formula C17H17N6O7P and a molecular weight of 448.33 g/mol. Its IUPAC name is 2-[(2R,3S,4R,5R)-5-(7-benzamidotriazolo[4,5-d]pyrimidin-3-yl)-3,4-dihydroxyoxolan-2-yl]ethenylphosphonic acid.

Molecular Properties

Compound Name2-[(2R,3S,4R,5R)-5-(7-benzamidotriazolo[4,5-d]pyrimidin-3-yl)-3,4-dihydroxyoxolan-2-yl]ethenylphosphonic acid
PubChem CID91182958
Molecular FormulaC17H17N6O7P
Molecular Weight448.33 g/mol
Exact Mass448.09
IUPAC Name2-[(2R,3S,4R,5R)-5-(7-benzamidotriazolo[4,5-d]pyrimidin-3-yl)-3,4-dihydroxyoxolan-2-yl]ethenylphosphonic acid
SMILESO=C(Nc1ncnc2c1nnn2[C@@H]1O[C@H](C=CP(=O)(O)O)[C@@H](O)[C@H]1O)c1ccccc1
InChIInChI=1S/C17H17N6O7P/c24-12-10(6-7-31(27,28)29)30-17(13(12)25)23-15-11(21-22-23)14(18-8-19-15)20-16(26)9-4-2-1-3-5-9/h1-8,10,12-13,17,24-25H,(H2,27,28,29)(H,18,19,20,26)/t10-,12-,13-,17-/m1/s1
InChIKeyPFJXAGYOWNHGKL-CNEMSGBDSA-N
XLogP-0.22
TPSA192.81 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.33
LogP ≤ 5-0.22
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[5-(2-diethoxyphosphorylethenyl)-3,4-dihydroxyoxolan-2-yl]triazolo[4,5-d]pyrimidin-7-yl]benzamide
CID 74948506
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
(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
2-[(2R,3S,4R,5R)-5-(7-aminotriazolo[4,5-d]pyrimidin-3-yl)-3,4-dihydroxyoxolan-2-yl]ethenyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid
CID 90838874
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
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,3R,4S,5R)-5-(2-diethoxyphosphoryl-2-fluoroethenyl)-3,4-dihydroxyoxolan-2-yl]purin-6-yl]benzamide
CID 91434467
N-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl](15N)benzamide
CID 11406153
N-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolan-2-yl]purin-6-yl](15N)benzamide
CID 11079354
N-[9-[5-[(E)-2-dimethoxyphosphorylethenyl]-3-fluoro-4-triethylsilyloxyoxolan-2-yl]purin-6-yl]benzamide
CID 87509177
[[(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
[(E)-2-[(2R,3R,4S,5R)-5-[6-(benzylamino)purin-9-yl]-4-fluoro-3-hydroxyoxolan-2-yl]ethenyl]phosphonic acid
CID 25153376

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,3S,4R,5R)-5-(7-benzamidotriazolo[4,5-d]pyrimidin-3-yl)-3,4-dihydroxyoxolan-2-yl]ethenylphosphonic acid?
The IUPAC name of 2-[(2R,3S,4R,5R)-5-(7-benzamidotriazolo[4,5-d]pyrimidin-3-yl)-3,4-dihydroxyoxolan-2-yl]ethenylphosphonic acid (CID 91182958) is 2-[(2R,3S,4R,5R)-5-(7-benzamidotriazolo[4,5-d]pyrimidin-3-yl)-3,4-dihydroxyoxolan-2-yl]ethenylphosphonic acid.
What is the SMILES notation for 2-[(2R,3S,4R,5R)-5-(7-benzamidotriazolo[4,5-d]pyrimidin-3-yl)-3,4-dihydroxyoxolan-2-yl]ethenylphosphonic acid?
The canonical SMILES for 2-[(2R,3S,4R,5R)-5-(7-benzamidotriazolo[4,5-d]pyrimidin-3-yl)-3,4-dihydroxyoxolan-2-yl]ethenylphosphonic acid is O=C(Nc1ncnc2c1nnn2[C@@H]1O[C@H](C=CP(=O)(O)O)[C@@H](O)[C@H]1O)c1ccccc1.
What is the InChIKey of 2-[(2R,3S,4R,5R)-5-(7-benzamidotriazolo[4,5-d]pyrimidin-3-yl)-3,4-dihydroxyoxolan-2-yl]ethenylphosphonic acid?
The InChIKey is PFJXAGYOWNHGKL-CNEMSGBDSA-N. The full InChI is InChI=1S/C17H17N6O7P/c24-12-10(6-7-31(27,28)29)30-17(13(12)25)23-15-11(21-22-23)14(18-8-19-15)20-16(26)9-4-2-1-3-5-9/h1-8,10,12-13,17,24-25H,(H2,27,28,29)(H,18,19,20,26)/t10-,12-,13-,17-/m1/s1.
What are the key properties of 2-[(2R,3S,4R,5R)-5-(7-benzamidotriazolo[4,5-d]pyrimidin-3-yl)-3,4-dihydroxyoxolan-2-yl]ethenylphosphonic acid?
2-[(2R,3S,4R,5R)-5-(7-benzamidotriazolo[4,5-d]pyrimidin-3-yl)-3,4-dihydroxyoxolan-2-yl]ethenylphosphonic acid has a molecular weight of 448.33 g/mol, XLogP of -0.22, 5 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,3S,4R,5R)-5-(7-benzamidotriazolo[4,5-d]pyrimidin-3-yl)-3,4-dihydroxyoxolan-2-yl]ethenylphosphonic acid is sourced from PubChem (CID 91182958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).