N-[1-[(2R,3R,4S,5R)-5-[(4-chlorophenyl)-hydroxymethyl]-3,4-dihydroxyoxolan-2-yl]pyrazolo[3,4-d]pyrimidin-4-yl]-2-methylprop-2-enamide

C20H20ClN5O5 — CID 135317296

About N-[1-[(2R,3R,4S,5R)-5-[(4-chlorophenyl)-hydroxymethyl]-3,4-dihydroxyoxolan-2-yl]pyrazolo[3,4-d]pyrimidin-4-yl]-2-methylprop-2-enamide

N-[1-[(2R,3R,4S,5R)-5-[(4-chlorophenyl)-hydroxymethyl]-3,4-dihydroxyoxolan-2-yl]pyrazolo[3,4-d]pyrimidin-4-yl]-2-methylprop-2-enamide (PubChem CID 135317296) has the molecular formula C20H20ClN5O5 and a molecular weight of 445.86 g/mol. Its IUPAC name is N-[1-[(2R,3R,4S,5R)-5-[(4-chlorophenyl)-hydroxymethyl]-3,4-dihydroxyoxolan-2-yl]pyrazolo[3,4-d]pyrimidin-4-yl]-2-methylprop-2-enamide.

Molecular Properties

• Compound Name: N-[1-[(2R,3R,4S,5R)-5-[(4-chlorophenyl)-hydroxymethyl]-3,4-dihydroxyoxolan-2-yl]pyrazolo[3,4-d]pyrimidin-4-yl]-2-methylprop-2-enamide
• PubChem CID: 135317296
• Molecular Formula: C20H20ClN5O5
• Molecular Weight: 445.86 g/mol
• Exact Mass: 445.12
• IUPAC Name: N-[1-[(2R,3R,4S,5R)-5-[(4-chlorophenyl)-hydroxymethyl]-3,4-dihydroxyoxolan-2-yl]pyrazolo[3,4-d]pyrimidin-4-yl]-2-methylprop-2-enamide
• SMILES: C=C(C)C(=O)Nc1ncnc2c1cnn2[C@@H]1O[C@H](C(O)c2ccc(Cl)cc2)[C@@H](O)[C@H]1O
• InChI: InChI=1S/C20H20ClN5O5/c1-9(2)19(30)25-17-12-7-24-26(18(12)23-8-22-17)20-15(29)14(28)16(31-20)13(27)10-3-5-11(21)6-4-10/h3-8,13-16,20,27-29H,1H2,2H3,(H,22,23,25,30)/t13?,14-,15+,16+,20+/m0/s1
• InChIKey: WSBZCXIBRJXIOE-INSOGTRASA-N
• XLogP: 1.35
• TPSA: 142.62 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	445.86
LogP ≤ 5	1.35
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[1-[(2R,3R,4S,5R)-5-[(4-chlorophenyl)-hydroxymethyl]-3,4-dihydroxyoxolan-2-yl]pyrazolo[3,4-d]pyrimidin-4-yl]-2-methylprop-2-enamide?

The IUPAC name of N-[1-[(2R,3R,4S,5R)-5-[(4-chlorophenyl)-hydroxymethyl]-3,4-dihydroxyoxolan-2-yl]pyrazolo[3,4-d]pyrimidin-4-yl]-2-methylprop-2-enamide (CID 135317296) is N-[1-[(2R,3R,4S,5R)-5-[(4-chlorophenyl)-hydroxymethyl]-3,4-dihydroxyoxolan-2-yl]pyrazolo[3,4-d]pyrimidin-4-yl]-2-methylprop-2-enamide.

What is the SMILES notation for N-[1-[(2R,3R,4S,5R)-5-[(4-chlorophenyl)-hydroxymethyl]-3,4-dihydroxyoxolan-2-yl]pyrazolo[3,4-d]pyrimidin-4-yl]-2-methylprop-2-enamide?

The canonical SMILES for N-[1-[(2R,3R,4S,5R)-5-[(4-chlorophenyl)-hydroxymethyl]-3,4-dihydroxyoxolan-2-yl]pyrazolo[3,4-d]pyrimidin-4-yl]-2-methylprop-2-enamide is C=C(C)C(=O)Nc1ncnc2c1cnn2[C@@H]1O[C@H](C(O)c2ccc(Cl)cc2)[C@@H](O)[C@H]1O.

What is the InChIKey of N-[1-[(2R,3R,4S,5R)-5-[(4-chlorophenyl)-hydroxymethyl]-3,4-dihydroxyoxolan-2-yl]pyrazolo[3,4-d]pyrimidin-4-yl]-2-methylprop-2-enamide?

The InChIKey is WSBZCXIBRJXIOE-INSOGTRASA-N. The full InChI is InChI=1S/C20H20ClN5O5/c1-9(2)19(30)25-17-12-7-24-26(18(12)23-8-22-17)20-15(29)14(28)16(31-20)13(27)10-3-5-11(21)6-4-10/h3-8,13-16,20,27-29H,1H2,2H3,(H,22,23,25,30)/t13?,14-,15+,16+,20+/m0/s1.

What are the key properties of N-[1-[(2R,3R,4S,5R)-5-[(4-chlorophenyl)-hydroxymethyl]-3,4-dihydroxyoxolan-2-yl]pyrazolo[3,4-d]pyrimidin-4-yl]-2-methylprop-2-enamide?

N-[1-[(2R,3R,4S,5R)-5-[(4-chlorophenyl)-hydroxymethyl]-3,4-dihydroxyoxolan-2-yl]pyrazolo[3,4-d]pyrimidin-4-yl]-2-methylprop-2-enamide has a molecular weight of 445.86 g/mol, XLogP of 1.35, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[(2R,3R,4S,5R)-5-[(4-chlorophenyl)-hydroxymethyl]-3,4-dihydroxyoxolan-2-yl]pyrazolo[3,4-d]pyrimidin-4-yl]-2-methylprop-2-enamide is sourced from PubChem (CID 135317296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).