[(2R,3S,5R)-5-[4-amino-3-[(6-fluoro-2,3-dihydro-1H-inden-5-yl)sulfanyl]pyrazolo[3,4-d]pyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methylsulfamic acid

C19H21FN6O5S2 — CID 153295444

About [(2R,3S,5R)-5-[4-amino-3-[(6-fluoro-2,3-dihydro-1H-inden-5-yl)sulfanyl]pyrazolo[3,4-d]pyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methylsulfamic acid

[(2R,3S,5R)-5-[4-amino-3-[(6-fluoro-2,3-dihydro-1H-inden-5-yl)sulfanyl]pyrazolo[3,4-d]pyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methylsulfamic acid (PubChem CID 153295444) has the molecular formula C19H21FN6O5S2 and a molecular weight of 496.55 g/mol. Its IUPAC name is [(2R,3S,5R)-5-[4-amino-3-[(6-fluoro-2,3-dihydro-1H-inden-5-yl)sulfanyl]pyrazolo[3,4-d]pyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methylsulfamic acid.

Molecular Properties

• Compound Name: [(2R,3S,5R)-5-[4-amino-3-[(6-fluoro-2,3-dihydro-1H-inden-5-yl)sulfanyl]pyrazolo[3,4-d]pyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methylsulfamic acid
• PubChem CID: 153295444
• Molecular Formula: C19H21FN6O5S2
• Molecular Weight: 496.55 g/mol
• Exact Mass: 496.10
• IUPAC Name: [(2R,3S,5R)-5-[4-amino-3-[(6-fluoro-2,3-dihydro-1H-inden-5-yl)sulfanyl]pyrazolo[3,4-d]pyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methylsulfamic acid
• SMILES: Nc1ncnc2c1c(Sc1cc3c(cc1F)CCC3)nn2[C@H]1C[C@H](O)[C@@H](CNS(=O)(=O)O)O1
• InChI: InChI=1S/C19H21FN6O5S2/c20-11-4-9-2-1-3-10(9)5-14(11)32-19-16-17(21)22-8-23-18(16)26(25-19)15-6-12(27)13(31-15)7-24-33(28,29)30/h4-5,8,12-13,15,24,27H,1-3,6-7H2,(H2,21,22,23)(H,28,29,30)/t12-,13+,15+/m0/s1
• InChIKey: AMWCJXWONHAXED-GZBFAFLISA-N
• XLogP: 1.23
• TPSA: 165.48 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	496.55
LogP ≤ 5	1.23
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R)-5-[4-amino-3-[(6-fluoro-2,3-dihydro-1H-inden-5-yl)sulfanyl]pyrazolo[3,4-d]pyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methylsulfamic acid?

The IUPAC name of [(2R,3S,5R)-5-[4-amino-3-[(6-fluoro-2,3-dihydro-1H-inden-5-yl)sulfanyl]pyrazolo[3,4-d]pyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methylsulfamic acid (CID 153295444) is [(2R,3S,5R)-5-[4-amino-3-[(6-fluoro-2,3-dihydro-1H-inden-5-yl)sulfanyl]pyrazolo[3,4-d]pyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methylsulfamic acid.

What is the SMILES notation for [(2R,3S,5R)-5-[4-amino-3-[(6-fluoro-2,3-dihydro-1H-inden-5-yl)sulfanyl]pyrazolo[3,4-d]pyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methylsulfamic acid?

The canonical SMILES for [(2R,3S,5R)-5-[4-amino-3-[(6-fluoro-2,3-dihydro-1H-inden-5-yl)sulfanyl]pyrazolo[3,4-d]pyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methylsulfamic acid is Nc1ncnc2c1c(Sc1cc3c(cc1F)CCC3)nn2[C@H]1C[C@H](O)[C@@H](CNS(=O)(=O)O)O1.

What is the InChIKey of [(2R,3S,5R)-5-[4-amino-3-[(6-fluoro-2,3-dihydro-1H-inden-5-yl)sulfanyl]pyrazolo[3,4-d]pyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methylsulfamic acid?

The InChIKey is AMWCJXWONHAXED-GZBFAFLISA-N. The full InChI is InChI=1S/C19H21FN6O5S2/c20-11-4-9-2-1-3-10(9)5-14(11)32-19-16-17(21)22-8-23-18(16)26(25-19)15-6-12(27)13(31-15)7-24-33(28,29)30/h4-5,8,12-13,15,24,27H,1-3,6-7H2,(H2,21,22,23)(H,28,29,30)/t12-,13+,15+/m0/s1.

What are the key properties of [(2R,3S,5R)-5-[4-amino-3-[(6-fluoro-2,3-dihydro-1H-inden-5-yl)sulfanyl]pyrazolo[3,4-d]pyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methylsulfamic acid?

[(2R,3S,5R)-5-[4-amino-3-[(6-fluoro-2,3-dihydro-1H-inden-5-yl)sulfanyl]pyrazolo[3,4-d]pyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methylsulfamic acid has a molecular weight of 496.55 g/mol, XLogP of 1.23, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,5R)-5-[4-amino-3-[(6-fluoro-2,3-dihydro-1H-inden-5-yl)sulfanyl]pyrazolo[3,4-d]pyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methylsulfamic acid is sourced from PubChem (CID 153295444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).