[(2R,3S,4R,5R)-5-[6-chloro-4-[[(1S)-1-phenylethyl]amino]pyrazolo[5,4-b]pyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid

C20H24ClN4O7P — CID 153325500

IUPAC[(2R,3S,4R,5R)-5-[6-chloro-4-[[(1S)-1-phenylethyl]amino]pyrazolo[5,4-b]pyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid
SMILESC[C@H](Nc1cc(Cl)nc2c1cnn2[C@@H]1O[C@H](COCP(=O)(O)O)[C@@H](O)[C@H]1O)c1ccccc1
InChIInChI=1S/C20H24ClN4O7P/c1-11(12-5-3-2-4-6-12)23-14-7-16(21)24-19-13(14)8-22-25(19)20-18(27)17(26)15(32-20)9-31-10-33(28,29)30/h2-8,11,15,17-18,20,26-27H,9-10H2,1H3,(H,23,24)(H2,28,29,30)/t11-,15+,17+,18+,20+/m0/s1
InChIKeyKFSKRPJVAPBBHT-SZQRZZBWSA-N
MW498.86 g/mol
LogP2.03
Rot. Bonds8

About [(2R,3S,4R,5R)-5-[6-chloro-4-[[(1S)-1-phenylethyl]amino]pyrazolo[5,4-b]pyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid

[(2R,3S,4R,5R)-5-[6-chloro-4-[[(1S)-1-phenylethyl]amino]pyrazolo[5,4-b]pyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid (PubChem CID 153325500) has the molecular formula C20H24ClN4O7P and a molecular weight of 498.86 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-5-[6-chloro-4-[[(1S)-1-phenylethyl]amino]pyrazolo[5,4-b]pyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid.

Molecular Properties

Compound Name[(2R,3S,4R,5R)-5-[6-chloro-4-[[(1S)-1-phenylethyl]amino]pyrazolo[5,4-b]pyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid
PubChem CID153325500
Molecular FormulaC20H24ClN4O7P
Molecular Weight498.86 g/mol
Exact Mass498.11
IUPAC Name[(2R,3S,4R,5R)-5-[6-chloro-4-[[(1S)-1-phenylethyl]amino]pyrazolo[5,4-b]pyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid
SMILESC[C@H](Nc1cc(Cl)nc2c1cnn2[C@@H]1O[C@H](COCP(=O)(O)O)[C@@H](O)[C@H]1O)c1ccccc1
InChIInChI=1S/C20H24ClN4O7P/c1-11(12-5-3-2-4-6-12)23-14-7-16(21)24-19-13(14)8-22-25(19)20-18(27)17(26)15(32-20)9-31-10-33(28,29)30/h2-8,11,15,17-18,20,26-27H,9-10H2,1H3,(H,23,24)(H2,28,29,30)/t11-,15+,17+,18+,20+/m0/s1
InChIKeyKFSKRPJVAPBBHT-SZQRZZBWSA-N
XLogP2.03
TPSA159.19 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.86
LogP ≤ 52.03
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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-[6-chloro-4-[[(1S)-1-phenylethyl]amino]pyrazolo[5,4-b]pyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid?
The IUPAC name of [(2R,3S,4R,5R)-5-[6-chloro-4-[[(1S)-1-phenylethyl]amino]pyrazolo[5,4-b]pyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid (CID 153325500) is [(2R,3S,4R,5R)-5-[6-chloro-4-[[(1S)-1-phenylethyl]amino]pyrazolo[5,4-b]pyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid.
What is the SMILES notation for [(2R,3S,4R,5R)-5-[6-chloro-4-[[(1S)-1-phenylethyl]amino]pyrazolo[5,4-b]pyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid?
The canonical SMILES for [(2R,3S,4R,5R)-5-[6-chloro-4-[[(1S)-1-phenylethyl]amino]pyrazolo[5,4-b]pyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid is C[C@H](Nc1cc(Cl)nc2c1cnn2[C@@H]1O[C@H](COCP(=O)(O)O)[C@@H](O)[C@H]1O)c1ccccc1.
What is the InChIKey of [(2R,3S,4R,5R)-5-[6-chloro-4-[[(1S)-1-phenylethyl]amino]pyrazolo[5,4-b]pyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid?
The InChIKey is KFSKRPJVAPBBHT-SZQRZZBWSA-N. The full InChI is InChI=1S/C20H24ClN4O7P/c1-11(12-5-3-2-4-6-12)23-14-7-16(21)24-19-13(14)8-22-25(19)20-18(27)17(26)15(32-20)9-31-10-33(28,29)30/h2-8,11,15,17-18,20,26-27H,9-10H2,1H3,(H,23,24)(H2,28,29,30)/t11-,15+,17+,18+,20+/m0/s1.
What are the key properties of [(2R,3S,4R,5R)-5-[6-chloro-4-[[(1S)-1-phenylethyl]amino]pyrazolo[5,4-b]pyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid?
[(2R,3S,4R,5R)-5-[6-chloro-4-[[(1S)-1-phenylethyl]amino]pyrazolo[5,4-b]pyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid has a molecular weight of 498.86 g/mol, XLogP of 2.03, 8 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R)-5-[6-chloro-4-[[(1S)-1-phenylethyl]amino]pyrazolo[5,4-b]pyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid is sourced from PubChem (CID 153325500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).