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

C16H23ClN5O7P — CID 147899793

IUPAC[(2R,3S,4R,5R)-5-[5-chloro-7-(cyclobutylmethylamino)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(NCC4CCC4)cc(Cl)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C16H23ClN5O7P/c17-11-4-9(18-5-8-2-1-3-8)12-15(19-11)22(21-20-12)16-14(24)13(23)10(29-16)6-28-7-30(25,26)27/h4,8,10,13-14,16,23-24H,1-3,5-7H2,(H,18,19)(H2,25,26,27)/t10-,13-,14-,16-/m1/s1
InChIKeyIEAUPCDDDSBRTO-DSPGLSBSSA-N
MW463.82 g/mol
LogP0.46
Rot. Bonds8

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

[(2R,3S,4R,5R)-5-[5-chloro-7-(cyclobutylmethylamino)triazolo[4,5-b]pyridin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid (PubChem CID 147899793) has the molecular formula C16H23ClN5O7P and a molecular weight of 463.82 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-5-[5-chloro-7-(cyclobutylmethylamino)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-(cyclobutylmethylamino)triazolo[4,5-b]pyridin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid
PubChem CID147899793
Molecular FormulaC16H23ClN5O7P
Molecular Weight463.82 g/mol
Exact Mass463.10
IUPAC Name[(2R,3S,4R,5R)-5-[5-chloro-7-(cyclobutylmethylamino)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(NCC4CCC4)cc(Cl)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C16H23ClN5O7P/c17-11-4-9(18-5-8-2-1-3-8)12-15(19-11)22(21-20-12)16-14(24)13(23)10(29-16)6-28-7-30(25,26)27/h4,8,10,13-14,16,23-24H,1-3,5-7H2,(H,18,19)(H2,25,26,27)/t10-,13-,14-,16-/m1/s1
InChIKeyIEAUPCDDDSBRTO-DSPGLSBSSA-N
XLogP0.46
TPSA172.08 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.82
LogP ≤ 50.46
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-(cyclobutylmethylamino)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-(cyclobutylmethylamino)triazolo[4,5-b]pyridin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid (CID 147899793) is [(2R,3S,4R,5R)-5-[5-chloro-7-(cyclobutylmethylamino)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-(cyclobutylmethylamino)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-(cyclobutylmethylamino)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(NCC4CCC4)cc(Cl)nc32)[C@H](O)[C@@H]1O.
What is the InChIKey of [(2R,3S,4R,5R)-5-[5-chloro-7-(cyclobutylmethylamino)triazolo[4,5-b]pyridin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid?
The InChIKey is IEAUPCDDDSBRTO-DSPGLSBSSA-N. The full InChI is InChI=1S/C16H23ClN5O7P/c17-11-4-9(18-5-8-2-1-3-8)12-15(19-11)22(21-20-12)16-14(24)13(23)10(29-16)6-28-7-30(25,26)27/h4,8,10,13-14,16,23-24H,1-3,5-7H2,(H,18,19)(H2,25,26,27)/t10-,13-,14-,16-/m1/s1.
What are the key properties of [(2R,3S,4R,5R)-5-[5-chloro-7-(cyclobutylmethylamino)triazolo[4,5-b]pyridin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid?
[(2R,3S,4R,5R)-5-[5-chloro-7-(cyclobutylmethylamino)triazolo[4,5-b]pyridin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid has a molecular weight of 463.82 g/mol, XLogP of 0.46, 8 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-(cyclobutylmethylamino)triazolo[4,5-b]pyridin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid is sourced from PubChem (CID 147899793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).