[1-[[(2S,3S,4R,5R)-5-[6-chloro-4-(2,3-dihydro-1H-inden-1-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]-2-hydroxypropyl]phosphonic acid;1-[[(2S,3S,4R,5R)-5-[6-chloro-4-(2,3-dihydro-1H-inden-1-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]propylphosphonic acid

C44H54Cl2N10O17P2S2 — CID 165083343

About [1-[[(2S,3S,4R,5R)-5-[6-chloro-4-(2,3-dihydro-1H-inden-1-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]-2-hydroxypropyl]phosphonic acid;1-[[(2S,3S,4R,5R)-5-[6-chloro-4-(2,3-dihydro-1H-inden-1-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]propylphosphonic acid

[1-[[(2S,3S,4R,5R)-5-[6-chloro-4-(2,3-dihydro-1H-inden-1-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]-2-hydroxypropyl]phosphonic acid;1-[[(2S,3S,4R,5R)-5-[6-chloro-4-(2,3-dihydro-1H-inden-1-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]propylphosphonic acid (PubChem CID 165083343) has the molecular formula C44H54Cl2N10O17P2S2 and a molecular weight of 1191.96 g/mol. Its IUPAC name is [1-[[(2S,3S,4R,5R)-5-[6-chloro-4-(2,3-dihydro-1H-inden-1-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]-2-hydroxypropyl]phosphonic acid;1-[[(2S,3S,4R,5R)-5-[6-chloro-4-(2,3-dihydro-1H-inden-1-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]propylphosphonic acid.

Molecular Properties

• Compound Name: [1-[[(2S,3S,4R,5R)-5-[6-chloro-4-(2,3-dihydro-1H-inden-1-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]-2-hydroxypropyl]phosphonic acid;1-[[(2S,3S,4R,5R)-5-[6-chloro-4-(2,3-dihydro-1H-inden-1-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]propylphosphonic acid
• PubChem CID: 165083343
• Molecular Formula: C44H54Cl2N10O17P2S2
• Molecular Weight: 1191.96 g/mol
• Exact Mass: 1190.20
• IUPAC Name: [1-[[(2S,3S,4R,5R)-5-[6-chloro-4-(2,3-dihydro-1H-inden-1-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]-2-hydroxypropyl]phosphonic acid;1-[[(2S,3S,4R,5R)-5-[6-chloro-4-(2,3-dihydro-1H-inden-1-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]propylphosphonic acid
• SMILES: CC(O)C(P(=O)(O)O)S(=O)(=O)C[C@H]1O[C@@H](n2ncc3c(NC4CCc5ccccc54)nc(Cl)nc32)[C@H](O)[C@@H]1O.CCC(P(=O)(O)O)S(=O)(=O)C[C@H]1O[C@@H](n2ncc3c(NC4CCc5ccccc54)nc(Cl)nc32)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C22H27ClN5O9PS.C22H27ClN5O8PS/c1-10(29)21(38(32,33)34)39(35,36)9-15-16(30)17(31)20(37-15)28-19-13(8-24-28)18(26-22(23)27-19)25-14-7-6-11-4-2-3-5-12(11)14;1-2-16(37(31,32)33)38(34,35)10-15-17(29)18(30)21(36-15)28-20-13(9-24-28)19(26-22(23)27-20)25-14-8-7-11-5-3-4-6-12(11)14/h2-5,8,10,14-17,20-21,29-31H,6-7,9H2,1H3,(H,25,26,27)(H2,32,33,34);3-6,9,14-18,21,29-30H,2,7-8,10H2,1H3,(H,25,26,27)(H2,31,32,33)/t10?,14?,15-,16-,17-,20-,21?;14?,15-,16?,17-,18-,21-/m11/s1
• InChIKey: VMKDTRYPRSDADN-CGJKXANISA-N
• XLogP: 2.02
• TPSA: 414.21 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 23
• Rotatable Bonds: 16
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1191.96
LogP ≤ 5	2.02
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [1-[[(2S,3S,4R,5R)-5-[6-chloro-4-(2,3-dihydro-1H-inden-1-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]-2-hydroxypropyl]phosphonic acid;1-[[(2S,3S,4R,5R)-5-[6-chloro-4-(2,3-dihydro-1H-inden-1-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]propylphosphonic acid?

The IUPAC name of [1-[[(2S,3S,4R,5R)-5-[6-chloro-4-(2,3-dihydro-1H-inden-1-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]-2-hydroxypropyl]phosphonic acid;1-[[(2S,3S,4R,5R)-5-[6-chloro-4-(2,3-dihydro-1H-inden-1-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]propylphosphonic acid (CID 165083343) is [1-[[(2S,3S,4R,5R)-5-[6-chloro-4-(2,3-dihydro-1H-inden-1-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]-2-hydroxypropyl]phosphonic acid;1-[[(2S,3S,4R,5R)-5-[6-chloro-4-(2,3-dihydro-1H-inden-1-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]propylphosphonic acid.

What is the SMILES notation for [1-[[(2S,3S,4R,5R)-5-[6-chloro-4-(2,3-dihydro-1H-inden-1-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]-2-hydroxypropyl]phosphonic acid;1-[[(2S,3S,4R,5R)-5-[6-chloro-4-(2,3-dihydro-1H-inden-1-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]propylphosphonic acid?

The canonical SMILES for [1-[[(2S,3S,4R,5R)-5-[6-chloro-4-(2,3-dihydro-1H-inden-1-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]-2-hydroxypropyl]phosphonic acid;1-[[(2S,3S,4R,5R)-5-[6-chloro-4-(2,3-dihydro-1H-inden-1-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]propylphosphonic acid is CC(O)C(P(=O)(O)O)S(=O)(=O)C[C@H]1O[C@@H](n2ncc3c(NC4CCc5ccccc54)nc(Cl)nc32)[C@H](O)[C@@H]1O.CCC(P(=O)(O)O)S(=O)(=O)C[C@H]1O[C@@H](n2ncc3c(NC4CCc5ccccc54)nc(Cl)nc32)[C@H](O)[C@@H]1O.

What is the InChIKey of [1-[[(2S,3S,4R,5R)-5-[6-chloro-4-(2,3-dihydro-1H-inden-1-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]-2-hydroxypropyl]phosphonic acid;1-[[(2S,3S,4R,5R)-5-[6-chloro-4-(2,3-dihydro-1H-inden-1-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]propylphosphonic acid?

The InChIKey is VMKDTRYPRSDADN-CGJKXANISA-N. The full InChI is InChI=1S/C22H27ClN5O9PS.C22H27ClN5O8PS/c1-10(29)21(38(32,33)34)39(35,36)9-15-16(30)17(31)20(37-15)28-19-13(8-24-28)18(26-22(23)27-19)25-14-7-6-11-4-2-3-5-12(11)14;1-2-16(37(31,32)33)38(34,35)10-15-17(29)18(30)21(36-15)28-20-13(9-24-28)19(26-22(23)27-20)25-14-8-7-11-5-3-4-6-12(11)14/h2-5,8,10,14-17,20-21,29-31H,6-7,9H2,1H3,(H,25,26,27)(H2,32,33,34);3-6,9,14-18,21,29-30H,2,7-8,10H2,1H3,(H,25,26,27)(H2,31,32,33)/t10?,14?,15-,16-,17-,20-,21?;14?,15-,16?,17-,18-,21-/m11/s1.

What are the key properties of [1-[[(2S,3S,4R,5R)-5-[6-chloro-4-(2,3-dihydro-1H-inden-1-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]-2-hydroxypropyl]phosphonic acid;1-[[(2S,3S,4R,5R)-5-[6-chloro-4-(2,3-dihydro-1H-inden-1-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]propylphosphonic acid?

[1-[[(2S,3S,4R,5R)-5-[6-chloro-4-(2,3-dihydro-1H-inden-1-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]-2-hydroxypropyl]phosphonic acid;1-[[(2S,3S,4R,5R)-5-[6-chloro-4-(2,3-dihydro-1H-inden-1-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]propylphosphonic acid has a molecular weight of 1191.96 g/mol, XLogP of 2.02, 16 rotatable bonds, 11 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[[(2S,3S,4R,5R)-5-[6-chloro-4-(2,3-dihydro-1H-inden-1-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]-2-hydroxypropyl]phosphonic acid;1-[[(2S,3S,4R,5R)-5-[6-chloro-4-(2,3-dihydro-1H-inden-1-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]propylphosphonic acid is sourced from PubChem (CID 165083343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).