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

C18H20ClFN5O8PS — CID 147143235

IUPAC[(2S,3S,4R,5R)-5-[6-chloro-4-[(4-fluorophenyl)methylamino]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid
SMILESO=P(O)(O)CS(=O)(=O)C[C@H]1O[C@@H](n2ncc3c(NCc4ccc(F)cc4)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C18H20ClFN5O8PS/c19-18-23-15(21-5-9-1-3-10(20)4-2-9)11-6-22-25(16(11)24-18)17-14(27)13(26)12(33-17)7-35(31,32)8-34(28,29)30/h1-4,6,12-14,17,26-27H,5,7-8H2,(H,21,23,24)(H2,28,29,30)/t12-,13-,14-,17-/m1/s1
InChIKeyBSNOKTQNGFBRDU-VMUDFCTBSA-N
MW551.88 g/mol
LogP0.40
Rot. Bonds8

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

[(2S,3S,4R,5R)-5-[6-chloro-4-[(4-fluorophenyl)methylamino]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid (PubChem CID 147143235) has the molecular formula C18H20ClFN5O8PS and a molecular weight of 551.88 g/mol. Its IUPAC name is [(2S,3S,4R,5R)-5-[6-chloro-4-[(4-fluorophenyl)methylamino]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid.

Molecular Properties

Compound Name[(2S,3S,4R,5R)-5-[6-chloro-4-[(4-fluorophenyl)methylamino]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid
PubChem CID147143235
Molecular FormulaC18H20ClFN5O8PS
Molecular Weight551.88 g/mol
Exact Mass551.04
IUPAC Name[(2S,3S,4R,5R)-5-[6-chloro-4-[(4-fluorophenyl)methylamino]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid
SMILESO=P(O)(O)CS(=O)(=O)C[C@H]1O[C@@H](n2ncc3c(NCc4ccc(F)cc4)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C18H20ClFN5O8PS/c19-18-23-15(21-5-9-1-3-10(20)4-2-9)11-6-22-25(16(11)24-18)17-14(27)13(26)12(33-17)7-35(31,32)8-34(28,29)30/h1-4,6,12-14,17,26-27H,5,7-8H2,(H,21,23,24)(H2,28,29,30)/t12-,13-,14-,17-/m1/s1
InChIKeyBSNOKTQNGFBRDU-VMUDFCTBSA-N
XLogP0.40
TPSA196.99 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.88
LogP ≤ 50.40
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

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-chloro-4-[(4-fluorophenyl)methylamino]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid?
The IUPAC name of [(2S,3S,4R,5R)-5-[6-chloro-4-[(4-fluorophenyl)methylamino]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid (CID 147143235) is [(2S,3S,4R,5R)-5-[6-chloro-4-[(4-fluorophenyl)methylamino]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-chloro-4-[(4-fluorophenyl)methylamino]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid?
The canonical SMILES for [(2S,3S,4R,5R)-5-[6-chloro-4-[(4-fluorophenyl)methylamino]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid is O=P(O)(O)CS(=O)(=O)C[C@H]1O[C@@H](n2ncc3c(NCc4ccc(F)cc4)nc(Cl)nc32)[C@H](O)[C@@H]1O.
What is the InChIKey of [(2S,3S,4R,5R)-5-[6-chloro-4-[(4-fluorophenyl)methylamino]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid?
The InChIKey is BSNOKTQNGFBRDU-VMUDFCTBSA-N. The full InChI is InChI=1S/C18H20ClFN5O8PS/c19-18-23-15(21-5-9-1-3-10(20)4-2-9)11-6-22-25(16(11)24-18)17-14(27)13(26)12(33-17)7-35(31,32)8-34(28,29)30/h1-4,6,12-14,17,26-27H,5,7-8H2,(H,21,23,24)(H2,28,29,30)/t12-,13-,14-,17-/m1/s1.
What are the key properties of [(2S,3S,4R,5R)-5-[6-chloro-4-[(4-fluorophenyl)methylamino]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid?
[(2S,3S,4R,5R)-5-[6-chloro-4-[(4-fluorophenyl)methylamino]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid has a molecular weight of 551.88 g/mol, XLogP of 0.40, 8 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4R,5R)-5-[6-chloro-4-[(4-fluorophenyl)methylamino]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid is sourced from PubChem (CID 147143235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).