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

C18H21Cl2N6O8PS — CID 152939092

IUPAC[(2R,3S,4R,5R)-5-[6-chloro-4-[(2-chlorophenyl)methylamino]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfamoylmethylphosphonic acid
SMILESO=P(O)(O)CS(=O)(=O)NC[C@H]1O[C@@H](n2ncc3c(NCc4ccccc4Cl)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C18H21Cl2N6O8PS/c19-11-4-2-1-3-9(11)5-21-15-10-6-22-26(16(10)25-18(20)24-15)17-14(28)13(27)12(34-17)7-23-36(32,33)8-35(29,30)31/h1-4,6,12-14,17,23,27-28H,5,7-8H2,(H,21,24,25)(H2,29,30,31)/t12-,13-,14-,17-/m1/s1
InChIKeyUMLMGVPVDXWACC-VMUDFCTBSA-N
MW583.35 g/mol
LogP0.42
Rot. Bonds9

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

[(2R,3S,4R,5R)-5-[6-chloro-4-[(2-chlorophenyl)methylamino]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfamoylmethylphosphonic acid (PubChem CID 152939092) has the molecular formula C18H21Cl2N6O8PS and a molecular weight of 583.35 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-5-[6-chloro-4-[(2-chlorophenyl)methylamino]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfamoylmethylphosphonic acid.

Molecular Properties

Compound Name[(2R,3S,4R,5R)-5-[6-chloro-4-[(2-chlorophenyl)methylamino]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfamoylmethylphosphonic acid
PubChem CID152939092
Molecular FormulaC18H21Cl2N6O8PS
Molecular Weight583.35 g/mol
Exact Mass582.03
IUPAC Name[(2R,3S,4R,5R)-5-[6-chloro-4-[(2-chlorophenyl)methylamino]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfamoylmethylphosphonic acid
SMILESO=P(O)(O)CS(=O)(=O)NC[C@H]1O[C@@H](n2ncc3c(NCc4ccccc4Cl)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C18H21Cl2N6O8PS/c19-11-4-2-1-3-9(11)5-21-15-10-6-22-26(16(10)25-18(20)24-15)17-14(28)13(27)12(34-17)7-23-36(32,33)8-35(29,30)31/h1-4,6,12-14,17,23,27-28H,5,7-8H2,(H,21,24,25)(H2,29,30,31)/t12-,13-,14-,17-/m1/s1
InChIKeyUMLMGVPVDXWACC-VMUDFCTBSA-N
XLogP0.42
TPSA209.02 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500583.35
LogP ≤ 50.42
H-Bond Donors ≤ 56
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 [(2R,3S,4R,5R)-5-[6-chloro-4-[(2-chlorophenyl)methylamino]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfamoylmethylphosphonic acid?
The IUPAC name of [(2R,3S,4R,5R)-5-[6-chloro-4-[(2-chlorophenyl)methylamino]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfamoylmethylphosphonic acid (CID 152939092) is [(2R,3S,4R,5R)-5-[6-chloro-4-[(2-chlorophenyl)methylamino]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfamoylmethylphosphonic acid.
What is the SMILES notation for [(2R,3S,4R,5R)-5-[6-chloro-4-[(2-chlorophenyl)methylamino]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfamoylmethylphosphonic acid?
The canonical SMILES for [(2R,3S,4R,5R)-5-[6-chloro-4-[(2-chlorophenyl)methylamino]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfamoylmethylphosphonic acid is O=P(O)(O)CS(=O)(=O)NC[C@H]1O[C@@H](n2ncc3c(NCc4ccccc4Cl)nc(Cl)nc32)[C@H](O)[C@@H]1O.
What is the InChIKey of [(2R,3S,4R,5R)-5-[6-chloro-4-[(2-chlorophenyl)methylamino]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfamoylmethylphosphonic acid?
The InChIKey is UMLMGVPVDXWACC-VMUDFCTBSA-N. The full InChI is InChI=1S/C18H21Cl2N6O8PS/c19-11-4-2-1-3-9(11)5-21-15-10-6-22-26(16(10)25-18(20)24-15)17-14(28)13(27)12(34-17)7-23-36(32,33)8-35(29,30)31/h1-4,6,12-14,17,23,27-28H,5,7-8H2,(H,21,24,25)(H2,29,30,31)/t12-,13-,14-,17-/m1/s1.
What are the key properties of [(2R,3S,4R,5R)-5-[6-chloro-4-[(2-chlorophenyl)methylamino]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfamoylmethylphosphonic acid?
[(2R,3S,4R,5R)-5-[6-chloro-4-[(2-chlorophenyl)methylamino]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfamoylmethylphosphonic acid has a molecular weight of 583.35 g/mol, XLogP of 0.42, 9 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R)-5-[6-chloro-4-[(2-chlorophenyl)methylamino]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfamoylmethylphosphonic acid is sourced from PubChem (CID 152939092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).