[(2R,3S,4R,5R)-5-[5-chloro-7-(cyclobutylamino)triazolo[4,5-b]pyridin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid

C15H21ClN5O7P — CID 146802429

IUPAC[(2R,3S,4R,5R)-5-[5-chloro-7-(cyclobutylamino)triazolo[4,5-b]pyridin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid
SMILESO=P(O)(O)COC[C@H]1O[C@@H](n2nnc3c(NC4CCC4)cc(Cl)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C15H21ClN5O7P/c16-10-4-8(17-7-2-1-3-7)11-14(18-10)21(20-19-11)15-13(23)12(22)9(28-15)5-27-6-29(24,25)26/h4,7,9,12-13,15,22-23H,1-3,5-6H2,(H,17,18)(H2,24,25,26)/t9-,12-,13-,15-/m1/s1
InChIKeyRYEFMVIJNLAKIN-QGMIFYJMSA-N
MW449.79 g/mol
LogP0.22
Rot. Bonds7

About [(2R,3S,4R,5R)-5-[5-chloro-7-(cyclobutylamino)triazolo[4,5-b]pyridin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid

[(2R,3S,4R,5R)-5-[5-chloro-7-(cyclobutylamino)triazolo[4,5-b]pyridin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid (PubChem CID 146802429) has the molecular formula C15H21ClN5O7P and a molecular weight of 449.79 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-5-[5-chloro-7-(cyclobutylamino)triazolo[4,5-b]pyridin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid.

Molecular Properties

Compound Name[(2R,3S,4R,5R)-5-[5-chloro-7-(cyclobutylamino)triazolo[4,5-b]pyridin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid
PubChem CID146802429
Molecular FormulaC15H21ClN5O7P
Molecular Weight449.79 g/mol
Exact Mass449.09
IUPAC Name[(2R,3S,4R,5R)-5-[5-chloro-7-(cyclobutylamino)triazolo[4,5-b]pyridin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid
SMILESO=P(O)(O)COC[C@H]1O[C@@H](n2nnc3c(NC4CCC4)cc(Cl)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C15H21ClN5O7P/c16-10-4-8(17-7-2-1-3-7)11-14(18-10)21(20-19-11)15-13(23)12(22)9(28-15)5-27-6-29(24,25)26/h4,7,9,12-13,15,22-23H,1-3,5-6H2,(H,17,18)(H2,24,25,26)/t9-,12-,13-,15-/m1/s1
InChIKeyRYEFMVIJNLAKIN-QGMIFYJMSA-N
XLogP0.22
TPSA172.08 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.79
LogP ≤ 50.22
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-5-[5-chloro-7-(cyclobutylamino)triazolo[4,5-b]pyridin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid?
The IUPAC name of [(2R,3S,4R,5R)-5-[5-chloro-7-(cyclobutylamino)triazolo[4,5-b]pyridin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid (CID 146802429) is [(2R,3S,4R,5R)-5-[5-chloro-7-(cyclobutylamino)triazolo[4,5-b]pyridin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid.
What is the SMILES notation for [(2R,3S,4R,5R)-5-[5-chloro-7-(cyclobutylamino)triazolo[4,5-b]pyridin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid?
The canonical SMILES for [(2R,3S,4R,5R)-5-[5-chloro-7-(cyclobutylamino)triazolo[4,5-b]pyridin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid is O=P(O)(O)COC[C@H]1O[C@@H](n2nnc3c(NC4CCC4)cc(Cl)nc32)[C@H](O)[C@@H]1O.
What is the InChIKey of [(2R,3S,4R,5R)-5-[5-chloro-7-(cyclobutylamino)triazolo[4,5-b]pyridin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid?
The InChIKey is RYEFMVIJNLAKIN-QGMIFYJMSA-N. The full InChI is InChI=1S/C15H21ClN5O7P/c16-10-4-8(17-7-2-1-3-7)11-14(18-10)21(20-19-11)15-13(23)12(22)9(28-15)5-27-6-29(24,25)26/h4,7,9,12-13,15,22-23H,1-3,5-6H2,(H,17,18)(H2,24,25,26)/t9-,12-,13-,15-/m1/s1.
What are the key properties of [(2R,3S,4R,5R)-5-[5-chloro-7-(cyclobutylamino)triazolo[4,5-b]pyridin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid?
[(2R,3S,4R,5R)-5-[5-chloro-7-(cyclobutylamino)triazolo[4,5-b]pyridin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid has a molecular weight of 449.79 g/mol, XLogP of 0.22, 7 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R)-5-[5-chloro-7-(cyclobutylamino)triazolo[4,5-b]pyridin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid is sourced from PubChem (CID 146802429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).