[(2S,3S,4R,5R)-5-[6-cyano-4-[[(1S)-1-(4-fluorophenyl)ethyl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid

C20H22FN6O8PS — CID 146506757

IUPAC[(2S,3S,4R,5R)-5-[6-cyano-4-[[(1S)-1-(4-fluorophenyl)ethyl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid
SMILESC[C@H](Nc1nc(C#N)nc2c1cnn2[C@@H]1O[C@H](CS(=O)(=O)CP(=O)(O)O)[C@@H](O)[C@H]1O)c1ccc(F)cc1
InChIInChI=1S/C20H22FN6O8PS/c1-10(11-2-4-12(21)5-3-11)24-18-13-7-23-27(19(13)26-15(6-22)25-18)20-17(29)16(28)14(35-20)8-37(33,34)9-36(30,31)32/h2-5,7,10,14,16-17,20,28-29H,8-9H2,1H3,(H,24,25,26)(H2,30,31,32)/t10-,14+,16+,17+,20+/m0/s1
InChIKeyYRVGNQWSMAJWFW-ZQQQZPORSA-N
MW556.47 g/mol
LogP0.18
Rot. Bonds8

About [(2S,3S,4R,5R)-5-[6-cyano-4-[[(1S)-1-(4-fluorophenyl)ethyl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid

[(2S,3S,4R,5R)-5-[6-cyano-4-[[(1S)-1-(4-fluorophenyl)ethyl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid (PubChem CID 146506757) has the molecular formula C20H22FN6O8PS and a molecular weight of 556.47 g/mol. Its IUPAC name is [(2S,3S,4R,5R)-5-[6-cyano-4-[[(1S)-1-(4-fluorophenyl)ethyl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid.

Molecular Properties

Compound Name[(2S,3S,4R,5R)-5-[6-cyano-4-[[(1S)-1-(4-fluorophenyl)ethyl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid
PubChem CID146506757
Molecular FormulaC20H22FN6O8PS
Molecular Weight556.47 g/mol
Exact Mass556.09
IUPAC Name[(2S,3S,4R,5R)-5-[6-cyano-4-[[(1S)-1-(4-fluorophenyl)ethyl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid
SMILESC[C@H](Nc1nc(C#N)nc2c1cnn2[C@@H]1O[C@H](CS(=O)(=O)CP(=O)(O)O)[C@@H](O)[C@H]1O)c1ccc(F)cc1
InChIInChI=1S/C20H22FN6O8PS/c1-10(11-2-4-12(21)5-3-11)24-18-13-7-23-27(19(13)26-15(6-22)25-18)20-17(29)16(28)14(35-20)8-37(33,34)9-36(30,31)32/h2-5,7,10,14,16-17,20,28-29H,8-9H2,1H3,(H,24,25,26)(H2,30,31,32)/t10-,14+,16+,17+,20+/m0/s1
InChIKeyYRVGNQWSMAJWFW-ZQQQZPORSA-N
XLogP0.18
TPSA220.78 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.47
LogP ≤ 50.18
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R,5R)-5-[6-cyano-4-[[(1S)-1-(4-fluorophenyl)ethyl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid?
The IUPAC name of [(2S,3S,4R,5R)-5-[6-cyano-4-[[(1S)-1-(4-fluorophenyl)ethyl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid (CID 146506757) is [(2S,3S,4R,5R)-5-[6-cyano-4-[[(1S)-1-(4-fluorophenyl)ethyl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid.
What is the SMILES notation for [(2S,3S,4R,5R)-5-[6-cyano-4-[[(1S)-1-(4-fluorophenyl)ethyl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid?
The canonical SMILES for [(2S,3S,4R,5R)-5-[6-cyano-4-[[(1S)-1-(4-fluorophenyl)ethyl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid is C[C@H](Nc1nc(C#N)nc2c1cnn2[C@@H]1O[C@H](CS(=O)(=O)CP(=O)(O)O)[C@@H](O)[C@H]1O)c1ccc(F)cc1.
What is the InChIKey of [(2S,3S,4R,5R)-5-[6-cyano-4-[[(1S)-1-(4-fluorophenyl)ethyl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid?
The InChIKey is YRVGNQWSMAJWFW-ZQQQZPORSA-N. The full InChI is InChI=1S/C20H22FN6O8PS/c1-10(11-2-4-12(21)5-3-11)24-18-13-7-23-27(19(13)26-15(6-22)25-18)20-17(29)16(28)14(35-20)8-37(33,34)9-36(30,31)32/h2-5,7,10,14,16-17,20,28-29H,8-9H2,1H3,(H,24,25,26)(H2,30,31,32)/t10-,14+,16+,17+,20+/m0/s1.
What are the key properties of [(2S,3S,4R,5R)-5-[6-cyano-4-[[(1S)-1-(4-fluorophenyl)ethyl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid?
[(2S,3S,4R,5R)-5-[6-cyano-4-[[(1S)-1-(4-fluorophenyl)ethyl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid has a molecular weight of 556.47 g/mol, XLogP of 0.18, 8 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4R,5R)-5-[6-cyano-4-[[(1S)-1-(4-fluorophenyl)ethyl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid is sourced from PubChem (CID 146506757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).