[5-(7-aminotriazolo[4,5-d]pyrimidin-2-yl)-4-hydroxyoxolan-2-yl]oxymethylphosphonic acid

C9H13N6O6P — CID 68776185

IUPAC[5-(7-aminotriazolo[4,5-d]pyrimidin-2-yl)-4-hydroxyoxolan-2-yl]oxymethylphosphonic acid
SMILESNc1ncnc2nn(C3OC(OCP(=O)(O)O)CC3O)nc12
InChIInChI=1S/C9H13N6O6P/c10-7-6-8(12-2-11-7)14-15(13-6)9-4(16)1-5(21-9)20-3-22(17,18)19/h2,4-5,9,16H,1,3H2,(H2,17,18,19)(H2,10,11,12,14)
InChIKeyZMVPNQAATHEHGZ-UHFFFAOYSA-N
MW332.21 g/mol
LogP-1.44
Rot. Bonds4

About [5-(7-aminotriazolo[4,5-d]pyrimidin-2-yl)-4-hydroxyoxolan-2-yl]oxymethylphosphonic acid

[5-(7-aminotriazolo[4,5-d]pyrimidin-2-yl)-4-hydroxyoxolan-2-yl]oxymethylphosphonic acid (PubChem CID 68776185) has the molecular formula C9H13N6O6P and a molecular weight of 332.21 g/mol. Its IUPAC name is [5-(7-aminotriazolo[4,5-d]pyrimidin-2-yl)-4-hydroxyoxolan-2-yl]oxymethylphosphonic acid.

Molecular Properties

Compound Name[5-(7-aminotriazolo[4,5-d]pyrimidin-2-yl)-4-hydroxyoxolan-2-yl]oxymethylphosphonic acid
PubChem CID68776185
Molecular FormulaC9H13N6O6P
Molecular Weight332.21 g/mol
Exact Mass332.06
IUPAC Name[5-(7-aminotriazolo[4,5-d]pyrimidin-2-yl)-4-hydroxyoxolan-2-yl]oxymethylphosphonic acid
SMILESNc1ncnc2nn(C3OC(OCP(=O)(O)O)CC3O)nc12
InChIInChI=1S/C9H13N6O6P/c10-7-6-8(12-2-11-7)14-15(13-6)9-4(16)1-5(21-9)20-3-22(17,18)19/h2,4-5,9,16H,1,3H2,(H2,17,18,19)(H2,10,11,12,14)
InChIKeyZMVPNQAATHEHGZ-UHFFFAOYSA-N
XLogP-1.44
TPSA178.73 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.21
LogP ≤ 5-1.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

[(2R,4R,5R)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-4-hydroxyoxolan-2-yl]oxymethylphosphonic acid
CID 25007157
[(2R,5R)-5-(4-amino-2-hydroxy-2H-pyrimidin-1-yl)-4-hydroxyoxolan-2-yl]oxymethylphosphonic acid
CID 163935427
CID 158496249
CID 158496249
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(7-aminotriazolo[4,5-d]pyrimidin-2-yl)oxolan-2-yl]methyl acetate
CID 11811307
[(1S,2S,4R,5R)-4-(6-aminopurin-9-yl)-2-bicyclo[3.1.0]hexanyl]oxymethylphosphonic acid
CID 50900871
(2R,3R,5S)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolan-3-ol;diphosphono hydrogen phosphate
CID 174741919
[(2S,4S,5R)-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
CID 173002973
CID 131880854
CID 131880854
[(2R,5R)-5-(6-amino-8-bromopurin-9-yl)-4-hydroxyoxolan-2-yl]oxy methyl hydrogen phosphate
CID 140738377
[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 12599
[(2R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-methyloxolan-3-yl] dihydrogen phosphate
CID 66985221
[(2R,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 57297101

Frequently Asked Questions

What is the IUPAC name of [5-(7-aminotriazolo[4,5-d]pyrimidin-2-yl)-4-hydroxyoxolan-2-yl]oxymethylphosphonic acid?
The IUPAC name of [5-(7-aminotriazolo[4,5-d]pyrimidin-2-yl)-4-hydroxyoxolan-2-yl]oxymethylphosphonic acid (CID 68776185) is [5-(7-aminotriazolo[4,5-d]pyrimidin-2-yl)-4-hydroxyoxolan-2-yl]oxymethylphosphonic acid.
What is the SMILES notation for [5-(7-aminotriazolo[4,5-d]pyrimidin-2-yl)-4-hydroxyoxolan-2-yl]oxymethylphosphonic acid?
The canonical SMILES for [5-(7-aminotriazolo[4,5-d]pyrimidin-2-yl)-4-hydroxyoxolan-2-yl]oxymethylphosphonic acid is Nc1ncnc2nn(C3OC(OCP(=O)(O)O)CC3O)nc12.
What is the InChIKey of [5-(7-aminotriazolo[4,5-d]pyrimidin-2-yl)-4-hydroxyoxolan-2-yl]oxymethylphosphonic acid?
The InChIKey is ZMVPNQAATHEHGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N6O6P/c10-7-6-8(12-2-11-7)14-15(13-6)9-4(16)1-5(21-9)20-3-22(17,18)19/h2,4-5,9,16H,1,3H2,(H2,17,18,19)(H2,10,11,12,14).
What are the key properties of [5-(7-aminotriazolo[4,5-d]pyrimidin-2-yl)-4-hydroxyoxolan-2-yl]oxymethylphosphonic acid?
[5-(7-aminotriazolo[4,5-d]pyrimidin-2-yl)-4-hydroxyoxolan-2-yl]oxymethylphosphonic acid has a molecular weight of 332.21 g/mol, XLogP of -1.44, 4 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(7-aminotriazolo[4,5-d]pyrimidin-2-yl)-4-hydroxyoxolan-2-yl]oxymethylphosphonic acid is sourced from PubChem (CID 68776185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).