3-(9-cyclopentyl-2-morpholin-4-ylpurin-6-yl)phenol;3-[9-[[3-[(methyl-methylidene-oxo-λ6-sulfanyl)methyl]phenyl]methyl]-2-morpholin-4-ylpurin-6-yl]phenol;3-(2-morpholin-4-yl-9-prop-2-ynylpurin-6-yl)phenol

C63H67N15O7S — CID 123135909

About 3-(9-cyclopentyl-2-morpholin-4-ylpurin-6-yl)phenol;3-[9-[[3-[(methyl-methylidene-oxo-λ6-sulfanyl)methyl]phenyl]methyl]-2-morpholin-4-ylpurin-6-yl]phenol;3-(2-morpholin-4-yl-9-prop-2-ynylpurin-6-yl)phenol

3-(9-cyclopentyl-2-morpholin-4-ylpurin-6-yl)phenol;3-[9-[[3-[(methyl-methylidene-oxo-λ6-sulfanyl)methyl]phenyl]methyl]-2-morpholin-4-ylpurin-6-yl]phenol;3-(2-morpholin-4-yl-9-prop-2-ynylpurin-6-yl)phenol (PubChem CID 123135909) has the molecular formula C63H67N15O7S and a molecular weight of 1178.39 g/mol. Its IUPAC name is 3-(9-cyclopentyl-2-morpholin-4-ylpurin-6-yl)phenol;3-[9-[[3-[(methyl-methylidene-oxo-λ6-sulfanyl)methyl]phenyl]methyl]-2-morpholin-4-ylpurin-6-yl]phenol;3-(2-morpholin-4-yl-9-prop-2-ynylpurin-6-yl)phenol.

Molecular Properties

• Compound Name: 3-(9-cyclopentyl-2-morpholin-4-ylpurin-6-yl)phenol;3-[9-[[3-[(methyl-methylidene-oxo-λ6-sulfanyl)methyl]phenyl]methyl]-2-morpholin-4-ylpurin-6-yl]phenol;3-(2-morpholin-4-yl-9-prop-2-ynylpurin-6-yl)phenol
• PubChem CID: 123135909
• Molecular Formula: C63H67N15O7S
• Molecular Weight: 1178.39 g/mol
• Exact Mass: 1177.51
• IUPAC Name: 3-(9-cyclopentyl-2-morpholin-4-ylpurin-6-yl)phenol;3-[9-[[3-[(methyl-methylidene-oxo-λ6-sulfanyl)methyl]phenyl]methyl]-2-morpholin-4-ylpurin-6-yl]phenol;3-(2-morpholin-4-yl-9-prop-2-ynylpurin-6-yl)phenol
• SMILES: C#CCn1cnc2c(-c3cccc(O)c3)nc(N3CCOCC3)nc21.C=S(C)(=O)Cc1cccc(Cn2cnc3c(-c4cccc(O)c4)nc(N4CCOCC4)nc32)c1.Oc1cccc(-c2nc(N3CCOCC3)nc3c2ncn3C2CCCC2)c1
• InChI: InChI=1S/C25H27N5O3S.C20H23N5O2.C18H17N5O2/c1-34(2,32)16-19-6-3-5-18(13-19)15-30-17-26-23-22(20-7-4-8-21(31)14-20)27-25(28-24(23)30)29-9-11-33-12-10-29;26-16-7-3-4-14(12-16)17-18-19(25(13-21-18)15-5-1-2-6-15)23-20(22-17)24-8-10-27-11-9-24;1-2-6-23-12-19-16-15(13-4-3-5-14(24)11-13)20-18(21-17(16)23)22-7-9-25-10-8-22/h3-8,13-14,17,31H,1,9-12,15-16H2,2H3;3-4,7,12-13,15,26H,1-2,5-6,8-11H2;1,3-5,11-12,24H,6-10H2
• InChIKey: QUNVBHHPUTZOSW-UHFFFAOYSA-N
• XLogP: 7.75
• TPSA: 245.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 22
• Rotatable Bonds: 12
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1178.39
LogP ≤ 5	7.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(9-cyclopentyl-2-morpholin-4-ylpurin-6-yl)phenol;3-[9-[[3-[(methyl-methylidene-oxo-λ6-sulfanyl)methyl]phenyl]methyl]-2-morpholin-4-ylpurin-6-yl]phenol;3-(2-morpholin-4-yl-9-prop-2-ynylpurin-6-yl)phenol?

The IUPAC name of 3-(9-cyclopentyl-2-morpholin-4-ylpurin-6-yl)phenol;3-[9-[[3-[(methyl-methylidene-oxo-λ6-sulfanyl)methyl]phenyl]methyl]-2-morpholin-4-ylpurin-6-yl]phenol;3-(2-morpholin-4-yl-9-prop-2-ynylpurin-6-yl)phenol (CID 123135909) is 3-(9-cyclopentyl-2-morpholin-4-ylpurin-6-yl)phenol;3-[9-[[3-[(methyl-methylidene-oxo-λ6-sulfanyl)methyl]phenyl]methyl]-2-morpholin-4-ylpurin-6-yl]phenol;3-(2-morpholin-4-yl-9-prop-2-ynylpurin-6-yl)phenol.

What is the SMILES notation for 3-(9-cyclopentyl-2-morpholin-4-ylpurin-6-yl)phenol;3-[9-[[3-[(methyl-methylidene-oxo-λ6-sulfanyl)methyl]phenyl]methyl]-2-morpholin-4-ylpurin-6-yl]phenol;3-(2-morpholin-4-yl-9-prop-2-ynylpurin-6-yl)phenol?

The canonical SMILES for 3-(9-cyclopentyl-2-morpholin-4-ylpurin-6-yl)phenol;3-[9-[[3-[(methyl-methylidene-oxo-λ6-sulfanyl)methyl]phenyl]methyl]-2-morpholin-4-ylpurin-6-yl]phenol;3-(2-morpholin-4-yl-9-prop-2-ynylpurin-6-yl)phenol is C#CCn1cnc2c(-c3cccc(O)c3)nc(N3CCOCC3)nc21.C=S(C)(=O)Cc1cccc(Cn2cnc3c(-c4cccc(O)c4)nc(N4CCOCC4)nc32)c1.Oc1cccc(-c2nc(N3CCOCC3)nc3c2ncn3C2CCCC2)c1.

What is the InChIKey of 3-(9-cyclopentyl-2-morpholin-4-ylpurin-6-yl)phenol;3-[9-[[3-[(methyl-methylidene-oxo-λ6-sulfanyl)methyl]phenyl]methyl]-2-morpholin-4-ylpurin-6-yl]phenol;3-(2-morpholin-4-yl-9-prop-2-ynylpurin-6-yl)phenol?

The InChIKey is QUNVBHHPUTZOSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O3S.C20H23N5O2.C18H17N5O2/c1-34(2,32)16-19-6-3-5-18(13-19)15-30-17-26-23-22(20-7-4-8-21(31)14-20)27-25(28-24(23)30)29-9-11-33-12-10-29;26-16-7-3-4-14(12-16)17-18-19(25(13-21-18)15-5-1-2-6-15)23-20(22-17)24-8-10-27-11-9-24;1-2-6-23-12-19-16-15(13-4-3-5-14(24)11-13)20-18(21-17(16)23)22-7-9-25-10-8-22/h3-8,13-14,17,31H,1,9-12,15-16H2,2H3;3-4,7,12-13,15,26H,1-2,5-6,8-11H2;1,3-5,11-12,24H,6-10H2.

What are the key properties of 3-(9-cyclopentyl-2-morpholin-4-ylpurin-6-yl)phenol;3-[9-[[3-[(methyl-methylidene-oxo-λ6-sulfanyl)methyl]phenyl]methyl]-2-morpholin-4-ylpurin-6-yl]phenol;3-(2-morpholin-4-yl-9-prop-2-ynylpurin-6-yl)phenol?

3-(9-cyclopentyl-2-morpholin-4-ylpurin-6-yl)phenol;3-[9-[[3-[(methyl-methylidene-oxo-λ6-sulfanyl)methyl]phenyl]methyl]-2-morpholin-4-ylpurin-6-yl]phenol;3-(2-morpholin-4-yl-9-prop-2-ynylpurin-6-yl)phenol has a molecular weight of 1178.39 g/mol, XLogP of 7.75, 12 rotatable bonds, 3 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(9-cyclopentyl-2-morpholin-4-ylpurin-6-yl)phenol;3-[9-[[3-[(methyl-methylidene-oxo-λ6-sulfanyl)methyl]phenyl]methyl]-2-morpholin-4-ylpurin-6-yl]phenol;3-(2-morpholin-4-yl-9-prop-2-ynylpurin-6-yl)phenol is sourced from PubChem (CID 123135909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).