[3-[2-chloro-9-(oxan-4-yl)purin-6-yl]phenyl]methanol;2,6-dichloro-9-(oxan-4-yl)purine;[3-[2-morpholin-4-yl-9-(oxan-4-yl)purin-6-yl]phenyl]methanol;[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanol

C61H71BCl3N13O9 — CID 158596115

About [3-[2-chloro-9-(oxan-4-yl)purin-6-yl]phenyl]methanol;2,6-dichloro-9-(oxan-4-yl)purine;[3-[2-morpholin-4-yl-9-(oxan-4-yl)purin-6-yl]phenyl]methanol;[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanol

[3-[2-chloro-9-(oxan-4-yl)purin-6-yl]phenyl]methanol;2,6-dichloro-9-(oxan-4-yl)purine;[3-[2-morpholin-4-yl-9-(oxan-4-yl)purin-6-yl]phenyl]methanol;[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanol (PubChem CID 158596115) has the molecular formula C61H71BCl3N13O9 and a molecular weight of 1247.49 g/mol. Its IUPAC name is [3-[2-chloro-9-(oxan-4-yl)purin-6-yl]phenyl]methanol;2,6-dichloro-9-(oxan-4-yl)purine;[3-[2-morpholin-4-yl-9-(oxan-4-yl)purin-6-yl]phenyl]methanol;[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanol.

Molecular Properties

• Compound Name: [3-[2-chloro-9-(oxan-4-yl)purin-6-yl]phenyl]methanol;2,6-dichloro-9-(oxan-4-yl)purine;[3-[2-morpholin-4-yl-9-(oxan-4-yl)purin-6-yl]phenyl]methanol;[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanol
• PubChem CID: 158596115
• Molecular Formula: C61H71BCl3N13O9
• Molecular Weight: 1247.49 g/mol
• Exact Mass: 1245.47
• IUPAC Name: [3-[2-chloro-9-(oxan-4-yl)purin-6-yl]phenyl]methanol;2,6-dichloro-9-(oxan-4-yl)purine;[3-[2-morpholin-4-yl-9-(oxan-4-yl)purin-6-yl]phenyl]methanol;[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanol
• SMILES: CC1(C)OB(c2cccc(CO)c2)OC1(C)C.Clc1nc(Cl)c2ncn(C3CCOCC3)c2n1.OCc1cccc(-c2nc(Cl)nc3c2ncn3C2CCOCC2)c1.OCc1cccc(-c2nc(N3CCOCC3)nc3c2ncn3C2CCOCC2)c1
• InChI: InChI=1S/C21H25N5O3.C17H17ClN4O2.C13H19BO3.C10H10Cl2N4O/c27-13-15-2-1-3-16(12-15)18-19-20(24-21(23-18)25-6-10-29-11-7-25)26(14-22-19)17-4-8-28-9-5-17;18-17-20-14(12-3-1-2-11(8-12)9-23)15-16(21-17)22(10-19-15)13-4-6-24-7-5-13;1-12(2)13(3,4)17-14(16-12)11-7-5-6-10(8-11)9-15;11-8-7-9(15-10(12)14-8)16(5-13-7)6-1-3-17-4-2-6/h1-3,12,14,17,27H,4-11,13H2;1-3,8,10,13,23H,4-7,9H2;5-8,15H,9H2,1-4H3;5-6H,1-4H2
• InChIKey: HVAVHWJOUMLCSY-UHFFFAOYSA-N
• XLogP: 9.13
• TPSA: 250.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 22
• Rotatable Bonds: 10
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1247.49
LogP ≤ 5	9.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-[2-chloro-9-(oxan-4-yl)purin-6-yl]phenyl]methanol;2,6-dichloro-9-(oxan-4-yl)purine;[3-[2-morpholin-4-yl-9-(oxan-4-yl)purin-6-yl]phenyl]methanol;[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanol?

The IUPAC name of [3-[2-chloro-9-(oxan-4-yl)purin-6-yl]phenyl]methanol;2,6-dichloro-9-(oxan-4-yl)purine;[3-[2-morpholin-4-yl-9-(oxan-4-yl)purin-6-yl]phenyl]methanol;[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanol (CID 158596115) is [3-[2-chloro-9-(oxan-4-yl)purin-6-yl]phenyl]methanol;2,6-dichloro-9-(oxan-4-yl)purine;[3-[2-morpholin-4-yl-9-(oxan-4-yl)purin-6-yl]phenyl]methanol;[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanol.

What is the SMILES notation for [3-[2-chloro-9-(oxan-4-yl)purin-6-yl]phenyl]methanol;2,6-dichloro-9-(oxan-4-yl)purine;[3-[2-morpholin-4-yl-9-(oxan-4-yl)purin-6-yl]phenyl]methanol;[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanol?

The canonical SMILES for [3-[2-chloro-9-(oxan-4-yl)purin-6-yl]phenyl]methanol;2,6-dichloro-9-(oxan-4-yl)purine;[3-[2-morpholin-4-yl-9-(oxan-4-yl)purin-6-yl]phenyl]methanol;[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanol is CC1(C)OB(c2cccc(CO)c2)OC1(C)C.Clc1nc(Cl)c2ncn(C3CCOCC3)c2n1.OCc1cccc(-c2nc(Cl)nc3c2ncn3C2CCOCC2)c1.OCc1cccc(-c2nc(N3CCOCC3)nc3c2ncn3C2CCOCC2)c1.

What is the InChIKey of [3-[2-chloro-9-(oxan-4-yl)purin-6-yl]phenyl]methanol;2,6-dichloro-9-(oxan-4-yl)purine;[3-[2-morpholin-4-yl-9-(oxan-4-yl)purin-6-yl]phenyl]methanol;[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanol?

The InChIKey is HVAVHWJOUMLCSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O3.C17H17ClN4O2.C13H19BO3.C10H10Cl2N4O/c27-13-15-2-1-3-16(12-15)18-19-20(24-21(23-18)25-6-10-29-11-7-25)26(14-22-19)17-4-8-28-9-5-17;18-17-20-14(12-3-1-2-11(8-12)9-23)15-16(21-17)22(10-19-15)13-4-6-24-7-5-13;1-12(2)13(3,4)17-14(16-12)11-7-5-6-10(8-11)9-15;11-8-7-9(15-10(12)14-8)16(5-13-7)6-1-3-17-4-2-6/h1-3,12,14,17,27H,4-11,13H2;1-3,8,10,13,23H,4-7,9H2;5-8,15H,9H2,1-4H3;5-6H,1-4H2.

What are the key properties of [3-[2-chloro-9-(oxan-4-yl)purin-6-yl]phenyl]methanol;2,6-dichloro-9-(oxan-4-yl)purine;[3-[2-morpholin-4-yl-9-(oxan-4-yl)purin-6-yl]phenyl]methanol;[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanol?

[3-[2-chloro-9-(oxan-4-yl)purin-6-yl]phenyl]methanol;2,6-dichloro-9-(oxan-4-yl)purine;[3-[2-morpholin-4-yl-9-(oxan-4-yl)purin-6-yl]phenyl]methanol;[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanol has a molecular weight of 1247.49 g/mol, XLogP of 9.13, 10 rotatable bonds, 3 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[2-chloro-9-(oxan-4-yl)purin-6-yl]phenyl]methanol;2,6-dichloro-9-(oxan-4-yl)purine;[3-[2-morpholin-4-yl-9-(oxan-4-yl)purin-6-yl]phenyl]methanol;[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanol is sourced from PubChem (CID 158596115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).