[2-[[(2R,3S,4R,5R)-5-[6-chloro-4-[[(1S)-1-(4-methylphenyl)ethyl]amino]pyrazolo[5,4-b]pyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-methoxypropan-2-yl]phosphonic acid

C24H32ClN4O8P — CID 160960089

IUPAC[2-[[(2R,3S,4R,5R)-5-[6-chloro-4-[[(1S)-1-(4-methylphenyl)ethyl]amino]pyrazolo[5,4-b]pyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-methoxypropan-2-yl]phosphonic acid
SMILESCOCC(C)(OC[C@H]1O[C@@H](n2ncc3c(N[C@@H](C)c4ccc(C)cc4)cc(Cl)nc32)[C@H](O)[C@@H]1O)P(=O)(O)O
InChIInChI=1S/C24H32ClN4O8P/c1-13-5-7-15(8-6-13)14(2)27-17-9-19(25)28-22-16(17)10-26-29(22)23-21(31)20(30)18(37-23)11-36-24(3,12-35-4)38(32,33)34/h5-10,14,18,20-21,23,30-31H,11-12H2,1-4H3,(H,27,28)(H2,32,33,34)/t14-,18+,20+,21+,23+,24?/m0/s1
InChIKeyCLZNXQWVZLIXEG-VKJGUGNTSA-N
MW570.97 g/mol
LogP2.74
Rot. Bonds10

About [2-[[(2R,3S,4R,5R)-5-[6-chloro-4-[[(1S)-1-(4-methylphenyl)ethyl]amino]pyrazolo[5,4-b]pyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-methoxypropan-2-yl]phosphonic acid

[2-[[(2R,3S,4R,5R)-5-[6-chloro-4-[[(1S)-1-(4-methylphenyl)ethyl]amino]pyrazolo[5,4-b]pyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-methoxypropan-2-yl]phosphonic acid (PubChem CID 160960089) has the molecular formula C24H32ClN4O8P and a molecular weight of 570.97 g/mol. Its IUPAC name is [2-[[(2R,3S,4R,5R)-5-[6-chloro-4-[[(1S)-1-(4-methylphenyl)ethyl]amino]pyrazolo[5,4-b]pyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-methoxypropan-2-yl]phosphonic acid.

Molecular Properties

Compound Name[2-[[(2R,3S,4R,5R)-5-[6-chloro-4-[[(1S)-1-(4-methylphenyl)ethyl]amino]pyrazolo[5,4-b]pyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-methoxypropan-2-yl]phosphonic acid
PubChem CID160960089
Molecular FormulaC24H32ClN4O8P
Molecular Weight570.97 g/mol
Exact Mass570.16
IUPAC Name[2-[[(2R,3S,4R,5R)-5-[6-chloro-4-[[(1S)-1-(4-methylphenyl)ethyl]amino]pyrazolo[5,4-b]pyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-methoxypropan-2-yl]phosphonic acid
SMILESCOCC(C)(OC[C@H]1O[C@@H](n2ncc3c(N[C@@H](C)c4ccc(C)cc4)cc(Cl)nc32)[C@H](O)[C@@H]1O)P(=O)(O)O
InChIInChI=1S/C24H32ClN4O8P/c1-13-5-7-15(8-6-13)14(2)27-17-9-19(25)28-22-16(17)10-26-29(22)23-21(31)20(30)18(37-23)11-36-24(3,12-35-4)38(32,33)34/h5-10,14,18,20-21,23,30-31H,11-12H2,1-4H3,(H,27,28)(H2,32,33,34)/t14-,18+,20+,21+,23+,24?/m0/s1
InChIKeyCLZNXQWVZLIXEG-VKJGUGNTSA-N
XLogP2.74
TPSA168.42 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.97
LogP ≤ 52.74
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 [2-[[(2R,3S,4R,5R)-5-[6-chloro-4-[[(1S)-1-(4-methylphenyl)ethyl]amino]pyrazolo[5,4-b]pyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-methoxypropan-2-yl]phosphonic acid?
The IUPAC name of [2-[[(2R,3S,4R,5R)-5-[6-chloro-4-[[(1S)-1-(4-methylphenyl)ethyl]amino]pyrazolo[5,4-b]pyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-methoxypropan-2-yl]phosphonic acid (CID 160960089) is [2-[[(2R,3S,4R,5R)-5-[6-chloro-4-[[(1S)-1-(4-methylphenyl)ethyl]amino]pyrazolo[5,4-b]pyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-methoxypropan-2-yl]phosphonic acid.
What is the SMILES notation for [2-[[(2R,3S,4R,5R)-5-[6-chloro-4-[[(1S)-1-(4-methylphenyl)ethyl]amino]pyrazolo[5,4-b]pyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-methoxypropan-2-yl]phosphonic acid?
The canonical SMILES for [2-[[(2R,3S,4R,5R)-5-[6-chloro-4-[[(1S)-1-(4-methylphenyl)ethyl]amino]pyrazolo[5,4-b]pyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-methoxypropan-2-yl]phosphonic acid is COCC(C)(OC[C@H]1O[C@@H](n2ncc3c(N[C@@H](C)c4ccc(C)cc4)cc(Cl)nc32)[C@H](O)[C@@H]1O)P(=O)(O)O.
What is the InChIKey of [2-[[(2R,3S,4R,5R)-5-[6-chloro-4-[[(1S)-1-(4-methylphenyl)ethyl]amino]pyrazolo[5,4-b]pyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-methoxypropan-2-yl]phosphonic acid?
The InChIKey is CLZNXQWVZLIXEG-VKJGUGNTSA-N. The full InChI is InChI=1S/C24H32ClN4O8P/c1-13-5-7-15(8-6-13)14(2)27-17-9-19(25)28-22-16(17)10-26-29(22)23-21(31)20(30)18(37-23)11-36-24(3,12-35-4)38(32,33)34/h5-10,14,18,20-21,23,30-31H,11-12H2,1-4H3,(H,27,28)(H2,32,33,34)/t14-,18+,20+,21+,23+,24?/m0/s1.
What are the key properties of [2-[[(2R,3S,4R,5R)-5-[6-chloro-4-[[(1S)-1-(4-methylphenyl)ethyl]amino]pyrazolo[5,4-b]pyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-methoxypropan-2-yl]phosphonic acid?
[2-[[(2R,3S,4R,5R)-5-[6-chloro-4-[[(1S)-1-(4-methylphenyl)ethyl]amino]pyrazolo[5,4-b]pyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-methoxypropan-2-yl]phosphonic acid has a molecular weight of 570.97 g/mol, XLogP of 2.74, 10 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-[6-chloro-4-[[(1S)-1-(4-methylphenyl)ethyl]amino]pyrazolo[5,4-b]pyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-methoxypropan-2-yl]phosphonic acid is sourced from PubChem (CID 160960089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).