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

C20H24Cl2N5O9P — CID 153209874

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

[2-[[(2R,3S,4R,5R)-5-[6-chloro-4-[(4-chlorophenyl)methylamino]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1,3-dihydroxypropan-2-yl]phosphonic acid (PubChem CID 153209874) has the molecular formula C20H24Cl2N5O9P and a molecular weight of 580.32 g/mol. Its IUPAC name is [2-[[(2R,3S,4R,5R)-5-[6-chloro-4-[(4-chlorophenyl)methylamino]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1,3-dihydroxypropan-2-yl]phosphonic acid.

Molecular Properties

• Compound Name: [2-[[(2R,3S,4R,5R)-5-[6-chloro-4-[(4-chlorophenyl)methylamino]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1,3-dihydroxypropan-2-yl]phosphonic acid
• PubChem CID: 153209874
• Molecular Formula: C20H24Cl2N5O9P
• Molecular Weight: 580.32 g/mol
• Exact Mass: 579.07
• IUPAC Name: [2-[[(2R,3S,4R,5R)-5-[6-chloro-4-[(4-chlorophenyl)methylamino]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1,3-dihydroxypropan-2-yl]phosphonic acid
• SMILES: O=P(O)(O)C(CO)(CO)OC[C@H]1O[C@@H](n2ncc3c(NCc4ccc(Cl)cc4)nc(Cl)nc32)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C20H24Cl2N5O9P/c21-11-3-1-10(2-4-11)5-23-16-12-6-24-27(17(12)26-19(22)25-16)18-15(31)14(30)13(36-18)7-35-20(8-28,9-29)37(32,33)34/h1-4,6,13-15,18,28-31H,5,7-9H2,(H,23,25,26)(H2,32,33,34)/t13-,14-,15-,18-/m1/s1
• InChIKey: WLOPZADTHRGLSO-ATNYBXOESA-N
• XLogP: 0.24
• TPSA: 212.54 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	580.32
LogP ≤ 5	0.24
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[[(2R,3S,4R,5R)-5-[6-chloro-4-[(4-chlorophenyl)methylamino]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1,3-dihydroxypropan-2-yl]phosphonic acid?

The IUPAC name of [2-[[(2R,3S,4R,5R)-5-[6-chloro-4-[(4-chlorophenyl)methylamino]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1,3-dihydroxypropan-2-yl]phosphonic acid (CID 153209874) is [2-[[(2R,3S,4R,5R)-5-[6-chloro-4-[(4-chlorophenyl)methylamino]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1,3-dihydroxypropan-2-yl]phosphonic acid.

What is the SMILES notation for [2-[[(2R,3S,4R,5R)-5-[6-chloro-4-[(4-chlorophenyl)methylamino]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1,3-dihydroxypropan-2-yl]phosphonic acid?

The canonical SMILES for [2-[[(2R,3S,4R,5R)-5-[6-chloro-4-[(4-chlorophenyl)methylamino]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1,3-dihydroxypropan-2-yl]phosphonic acid is O=P(O)(O)C(CO)(CO)OC[C@H]1O[C@@H](n2ncc3c(NCc4ccc(Cl)cc4)nc(Cl)nc32)[C@H](O)[C@@H]1O.

What is the InChIKey of [2-[[(2R,3S,4R,5R)-5-[6-chloro-4-[(4-chlorophenyl)methylamino]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1,3-dihydroxypropan-2-yl]phosphonic acid?

The InChIKey is WLOPZADTHRGLSO-ATNYBXOESA-N. The full InChI is InChI=1S/C20H24Cl2N5O9P/c21-11-3-1-10(2-4-11)5-23-16-12-6-24-27(17(12)26-19(22)25-16)18-15(31)14(30)13(36-18)7-35-20(8-28,9-29)37(32,33)34/h1-4,6,13-15,18,28-31H,5,7-9H2,(H,23,25,26)(H2,32,33,34)/t13-,14-,15-,18-/m1/s1.

What are the key properties of [2-[[(2R,3S,4R,5R)-5-[6-chloro-4-[(4-chlorophenyl)methylamino]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1,3-dihydroxypropan-2-yl]phosphonic acid?

[2-[[(2R,3S,4R,5R)-5-[6-chloro-4-[(4-chlorophenyl)methylamino]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1,3-dihydroxypropan-2-yl]phosphonic acid has a molecular weight of 580.32 g/mol, XLogP of 0.24, 10 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[(2R,3S,4R,5R)-5-[6-chloro-4-[(4-chlorophenyl)methylamino]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1,3-dihydroxypropan-2-yl]phosphonic acid is sourced from PubChem (CID 153209874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).