[(2S,3S,4R,5R)-5-[6-chloro-4-[[(1R)-2,3-dihydro-1H-inden-1-yl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid

C20H23ClN5O8PS — CID 155254556

About [(2S,3S,4R,5R)-5-[6-chloro-4-[[(1R)-2,3-dihydro-1H-inden-1-yl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid

[(2S,3S,4R,5R)-5-[6-chloro-4-[[(1R)-2,3-dihydro-1H-inden-1-yl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid (PubChem CID 155254556) has the molecular formula C20H23ClN5O8PS and a molecular weight of 559.93 g/mol. Its IUPAC name is [(2S,3S,4R,5R)-5-[6-chloro-4-[[(1R)-2,3-dihydro-1H-inden-1-yl]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-chloro-4-[[(1R)-2,3-dihydro-1H-inden-1-yl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid
• PubChem CID: 155254556
• Molecular Formula: C20H23ClN5O8PS
• Molecular Weight: 559.93 g/mol
• Exact Mass: 559.07
• IUPAC Name: [(2S,3S,4R,5R)-5-[6-chloro-4-[[(1R)-2,3-dihydro-1H-inden-1-yl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid
• SMILES: O=P(O)(O)CS(=O)(=O)C[C@H]1O[C@@H](n2ncc3c(N[C@@H]4CCc5ccccc54)nc(Cl)nc32)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C20H23ClN5O8PS/c21-20-24-17(23-13-6-5-10-3-1-2-4-11(10)13)12-7-22-26(18(12)25-20)19-16(28)15(27)14(34-19)8-36(32,33)9-35(29,30)31/h1-4,7,13-16,19,27-28H,5-6,8-9H2,(H,23,24,25)(H2,29,30,31)/t13-,14-,15-,16-,19-/m1/s1
• InChIKey: SICWWGMGGUSIMG-DINLJIAVSA-N
• XLogP: 0.75
• TPSA: 196.99 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.93
LogP ≤ 5	0.75
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R,5R)-5-[6-chloro-4-[[(1R)-2,3-dihydro-1H-inden-1-yl]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-chloro-4-[[(1R)-2,3-dihydro-1H-inden-1-yl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid (CID 155254556) is [(2S,3S,4R,5R)-5-[6-chloro-4-[[(1R)-2,3-dihydro-1H-inden-1-yl]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-chloro-4-[[(1R)-2,3-dihydro-1H-inden-1-yl]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-chloro-4-[[(1R)-2,3-dihydro-1H-inden-1-yl]amino]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(N[C@@H]4CCc5ccccc54)nc(Cl)nc32)[C@H](O)[C@@H]1O.

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

The InChIKey is SICWWGMGGUSIMG-DINLJIAVSA-N. The full InChI is InChI=1S/C20H23ClN5O8PS/c21-20-24-17(23-13-6-5-10-3-1-2-4-11(10)13)12-7-22-26(18(12)25-20)19-16(28)15(27)14(34-19)8-36(32,33)9-35(29,30)31/h1-4,7,13-16,19,27-28H,5-6,8-9H2,(H,23,24,25)(H2,29,30,31)/t13-,14-,15-,16-,19-/m1/s1.

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

[(2S,3S,4R,5R)-5-[6-chloro-4-[[(1R)-2,3-dihydro-1H-inden-1-yl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid has a molecular weight of 559.93 g/mol, XLogP of 0.75, 7 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-[[(1R)-2,3-dihydro-1H-inden-1-yl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid is sourced from PubChem (CID 155254556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).