[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]-2,2,2-trifluoroethyl]phosphonic acid

C21H22ClF3N5O8PS — CID 153359094

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]-2,2,2-trifluoroethyl]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]-2,2,2-trifluoroethyl]phosphonic acid (PubChem CID 153359094) has the molecular formula C21H22ClF3N5O8PS and a molecular weight of 627.92 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]-2,2,2-trifluoroethyl]phosphonic 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]-2,2,2-trifluoroethyl]phosphonic acid
• PubChem CID: 153359094
• Molecular Formula: C21H22ClF3N5O8PS
• Molecular Weight: 627.92 g/mol
• Exact Mass: 627.06
• 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]-2,2,2-trifluoroethyl]phosphonic acid
• SMILES: O=P(O)(O)C(C(F)(F)F)S(=O)(=O)C[C@H]1O[C@@H](n2ncc3c(NC4CCc5ccccc54)nc(Cl)nc32)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C21H22ClF3N5O8PS/c22-20-28-16(27-12-6-5-9-3-1-2-4-10(9)12)11-7-26-30(17(11)29-20)18-15(32)14(31)13(38-18)8-40(36,37)19(21(23,24)25)39(33,34)35/h1-4,7,12-15,18-19,31-32H,5-6,8H2,(H,27,28,29)(H2,33,34,35)/t12?,13-,14-,15-,18-,19?/m1/s1
• InChIKey: WOJVNHWEVRRJDQ-HUJIRHDGSA-N
• XLogP: 1.68
• TPSA: 196.99 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.92
LogP ≤ 5	1.68
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 [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]-2,2,2-trifluoroethyl]phosphonic 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]-2,2,2-trifluoroethyl]phosphonic acid (CID 153359094) 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]-2,2,2-trifluoroethyl]phosphonic 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]-2,2,2-trifluoroethyl]phosphonic 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]-2,2,2-trifluoroethyl]phosphonic acid is O=P(O)(O)C(C(F)(F)F)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]-2,2,2-trifluoroethyl]phosphonic acid?

The InChIKey is WOJVNHWEVRRJDQ-HUJIRHDGSA-N. The full InChI is InChI=1S/C21H22ClF3N5O8PS/c22-20-28-16(27-12-6-5-9-3-1-2-4-10(9)12)11-7-26-30(17(11)29-20)18-15(32)14(31)13(38-18)8-40(36,37)19(21(23,24)25)39(33,34)35/h1-4,7,12-15,18-19,31-32H,5-6,8H2,(H,27,28,29)(H2,33,34,35)/t12?,13-,14-,15-,18-,19?/m1/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]-2,2,2-trifluoroethyl]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]-2,2,2-trifluoroethyl]phosphonic acid has a molecular weight of 627.92 g/mol, XLogP of 1.68, 7 rotatable bonds, 5 hydrogen bond donors, and 11 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]-2,2,2-trifluoroethyl]phosphonic acid is sourced from PubChem (CID 153359094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).