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

C25H27N5O3S — CID 58102431

IUPAC3-[9-[[3-[(methyl-methylidene-oxo-λ6-sulfanyl)methyl]phenyl]methyl]-2-morpholin-4-ylpurin-6-yl]phenol
SMILESC=S(C)(=O)Cc1cccc(Cn2cnc3c(-c4cccc(O)c4)nc(N4CCOCC4)nc32)c1
InChIInChI=1S/C25H27N5O3S/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/h3-8,13-14,17,31H,1,9-12,15-16H2,2H3
InChIKeyKXKOYEGYTROBAC-UHFFFAOYSA-N
MW477.59 g/mol
LogP2.93
Rot. Bonds6

About 3-[9-[[3-[(methyl-methylidene-oxo-λ6-sulfanyl)methyl]phenyl]methyl]-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 (PubChem CID 58102431) has the molecular formula C25H27N5O3S and a molecular weight of 477.59 g/mol. Its IUPAC name is 3-[9-[[3-[(methyl-methylidene-oxo-λ6-sulfanyl)methyl]phenyl]methyl]-2-morpholin-4-ylpurin-6-yl]phenol.

Molecular Properties

Compound Name3-[9-[[3-[(methyl-methylidene-oxo-λ6-sulfanyl)methyl]phenyl]methyl]-2-morpholin-4-ylpurin-6-yl]phenol
PubChem CID58102431
Molecular FormulaC25H27N5O3S
Molecular Weight477.59 g/mol
Exact Mass477.18
IUPAC Name3-[9-[[3-[(methyl-methylidene-oxo-λ6-sulfanyl)methyl]phenyl]methyl]-2-morpholin-4-ylpurin-6-yl]phenol
SMILESC=S(C)(=O)Cc1cccc(Cn2cnc3c(-c4cccc(O)c4)nc(N4CCOCC4)nc32)c1
InChIInChI=1S/C25H27N5O3S/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/h3-8,13-14,17,31H,1,9-12,15-16H2,2H3
InChIKeyKXKOYEGYTROBAC-UHFFFAOYSA-N
XLogP2.93
TPSA93.37 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.59
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 3-[9-[[3-[(methyl-methylidene-oxo-λ6-sulfanyl)methyl]phenyl]methyl]-2-morpholin-4-ylpurin-6-yl]phenol with MolForge

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Related Compounds

3-(9-((1-benzylpiperidin-4-yl)methyl)-6-morpholino-9H-purin-2-yl)phenol
CID 25070553
3-(9-(1-benzylpiperidin-4-yl)-6-morpholino-9H-purin-2-yl)phenol
CID 25070554
3-(6-morpholino-9-(piperidin-4-yl)-9H-purin-2-yl)phenol
CID 46225280
3-[2-[(4-Methylsulfonylpiperazin-1-yl)methyl]-8-morpholin-4-ylimidazo[1,2-a]pyrazin-6-yl]phenol
CID 56966838
(2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-[2-[[3-(3-hydroxyphenyl)phenyl]methylamino]ethylsulfanylmethyl]oxolane-3,4-diol
CID 177658287
3-(9-Benzyl-2-morpholin-4-ylpurin-6-yl)-5-fluorophenol
CID 25255554
3-[9-[(2,6-Difluorophenyl)methyl]-2-morpholin-4-ylpurin-6-yl]phenol
CID 25255558
3-[2-Morpholin-4-yl-9-[[3-(trifluoromethoxy)phenyl]methyl]purin-6-yl]phenol
CID 25255655
3-[9-[(3-Fluorophenyl)methyl]-2-morpholin-4-ylpurin-6-yl]phenol
CID 25255752
3-[2-Morpholin-4-yl-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]phenol
CID 25255957
3-[9-[(3,5-Difluorophenyl)methyl]-2-morpholin-4-ylpurin-6-yl]phenol
CID 25256059
3-[9-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]-6-(3,6-dihydro-2H-pyran-4-yl)purin-2-yl]phenol
CID 44155351

Frequently Asked Questions

What is the IUPAC name of 3-[9-[[3-[(methyl-methylidene-oxo-λ6-sulfanyl)methyl]phenyl]methyl]-2-morpholin-4-ylpurin-6-yl]phenol?
The IUPAC name of 3-[9-[[3-[(methyl-methylidene-oxo-λ6-sulfanyl)methyl]phenyl]methyl]-2-morpholin-4-ylpurin-6-yl]phenol (CID 58102431) is 3-[9-[[3-[(methyl-methylidene-oxo-λ6-sulfanyl)methyl]phenyl]methyl]-2-morpholin-4-ylpurin-6-yl]phenol.
What is the SMILES notation for 3-[9-[[3-[(methyl-methylidene-oxo-λ6-sulfanyl)methyl]phenyl]methyl]-2-morpholin-4-ylpurin-6-yl]phenol?
The canonical SMILES for 3-[9-[[3-[(methyl-methylidene-oxo-λ6-sulfanyl)methyl]phenyl]methyl]-2-morpholin-4-ylpurin-6-yl]phenol is C=S(C)(=O)Cc1cccc(Cn2cnc3c(-c4cccc(O)c4)nc(N4CCOCC4)nc32)c1.
What is the InChIKey of 3-[9-[[3-[(methyl-methylidene-oxo-λ6-sulfanyl)methyl]phenyl]methyl]-2-morpholin-4-ylpurin-6-yl]phenol?
The InChIKey is KXKOYEGYTROBAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O3S/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/h3-8,13-14,17,31H,1,9-12,15-16H2,2H3.
What are the key properties of 3-[9-[[3-[(methyl-methylidene-oxo-λ6-sulfanyl)methyl]phenyl]methyl]-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 has a molecular weight of 477.59 g/mol, XLogP of 2.93, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[9-[[3-[(methyl-methylidene-oxo-λ6-sulfanyl)methyl]phenyl]methyl]-2-morpholin-4-ylpurin-6-yl]phenol is sourced from PubChem (CID 58102431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).