[(2R,5R,6R)-6-[6-chloro-4-[(2-chlorophenyl)methylamino]pyrazolo[3,4-d]pyrimidin-1-yl]-3,5-dihydroxyoxan-2-yl]methoxymethylphosphonic acid

C19H22Cl2N5O7P — CID 142587090

About [(2R,5R,6R)-6-[6-chloro-4-[(2-chlorophenyl)methylamino]pyrazolo[3,4-d]pyrimidin-1-yl]-3,5-dihydroxyoxan-2-yl]methoxymethylphosphonic acid

[(2R,5R,6R)-6-[6-chloro-4-[(2-chlorophenyl)methylamino]pyrazolo[3,4-d]pyrimidin-1-yl]-3,5-dihydroxyoxan-2-yl]methoxymethylphosphonic acid (PubChem CID 142587090) has the molecular formula C19H22Cl2N5O7P and a molecular weight of 534.29 g/mol. Its IUPAC name is [(2R,5R,6R)-6-[6-chloro-4-[(2-chlorophenyl)methylamino]pyrazolo[3,4-d]pyrimidin-1-yl]-3,5-dihydroxyoxan-2-yl]methoxymethylphosphonic acid.

Molecular Properties

• Compound Name: [(2R,5R,6R)-6-[6-chloro-4-[(2-chlorophenyl)methylamino]pyrazolo[3,4-d]pyrimidin-1-yl]-3,5-dihydroxyoxan-2-yl]methoxymethylphosphonic acid
• PubChem CID: 142587090
• Molecular Formula: C19H22Cl2N5O7P
• Molecular Weight: 534.29 g/mol
• Exact Mass: 533.06
• IUPAC Name: [(2R,5R,6R)-6-[6-chloro-4-[(2-chlorophenyl)methylamino]pyrazolo[3,4-d]pyrimidin-1-yl]-3,5-dihydroxyoxan-2-yl]methoxymethylphosphonic acid
• SMILES: O=P(O)(O)COC[C@H]1O[C@@H](n2ncc3c(NCc4ccccc4Cl)nc(Cl)nc32)[C@H](O)CC1O
• InChI: InChI=1S/C19H22Cl2N5O7P/c20-12-4-2-1-3-10(12)6-22-16-11-7-23-26(17(11)25-19(21)24-16)18-14(28)5-13(27)15(33-18)8-32-9-34(29,30)31/h1-4,7,13-15,18,27-28H,5-6,8-9H2,(H,22,24,25)(H2,29,30,31)/t13?,14-,15-,18-/m1/s1
• InChIKey: ABAPPTCQCDROPH-LIKLURFNSA-N
• XLogP: 1.91
• TPSA: 172.08 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.29
LogP ≤ 5	1.91
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [(2R,5R,6R)-6-[6-chloro-4-[(2-chlorophenyl)methylamino]pyrazolo[3,4-d]pyrimidin-1-yl]-3,5-dihydroxyoxan-2-yl]methoxymethylphosphonic acid (CID 142587090) is [(2R,5R,6R)-6-[6-chloro-4-[(2-chlorophenyl)methylamino]pyrazolo[3,4-d]pyrimidin-1-yl]-3,5-dihydroxyoxan-2-yl]methoxymethylphosphonic acid.

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

The canonical SMILES for [(2R,5R,6R)-6-[6-chloro-4-[(2-chlorophenyl)methylamino]pyrazolo[3,4-d]pyrimidin-1-yl]-3,5-dihydroxyoxan-2-yl]methoxymethylphosphonic acid is O=P(O)(O)COC[C@H]1O[C@@H](n2ncc3c(NCc4ccccc4Cl)nc(Cl)nc32)[C@H](O)CC1O.

What is the InChIKey of [(2R,5R,6R)-6-[6-chloro-4-[(2-chlorophenyl)methylamino]pyrazolo[3,4-d]pyrimidin-1-yl]-3,5-dihydroxyoxan-2-yl]methoxymethylphosphonic acid?

The InChIKey is ABAPPTCQCDROPH-LIKLURFNSA-N. The full InChI is InChI=1S/C19H22Cl2N5O7P/c20-12-4-2-1-3-10(12)6-22-16-11-7-23-26(17(11)25-19(21)24-16)18-14(28)5-13(27)15(33-18)8-32-9-34(29,30)31/h1-4,7,13-15,18,27-28H,5-6,8-9H2,(H,22,24,25)(H2,29,30,31)/t13?,14-,15-,18-/m1/s1.

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

[(2R,5R,6R)-6-[6-chloro-4-[(2-chlorophenyl)methylamino]pyrazolo[3,4-d]pyrimidin-1-yl]-3,5-dihydroxyoxan-2-yl]methoxymethylphosphonic acid has a molecular weight of 534.29 g/mol, XLogP of 1.91, 8 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,5R,6R)-6-[6-chloro-4-[(2-chlorophenyl)methylamino]pyrazolo[3,4-d]pyrimidin-1-yl]-3,5-dihydroxyoxan-2-yl]methoxymethylphosphonic acid is sourced from PubChem (CID 142587090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).