7-[(2S)-2-hydroxy-3-(3-methylphenoxy)propyl]-3-methyl-8-(3-morpholin-4-ylpropylamino)purine-2,6-dione

C23H32N6O5 — CID 28990132

IUPAC7-[(2S)-2-hydroxy-3-(3-methylphenoxy)propyl]-3-methyl-8-(3-morpholin-4-ylpropylamino)purine-2,6-dione
SMILESCc1cccc(OC[C@@H](O)Cn2c(NCCCN3CCOCC3)nc3c2c(=O)[nH]c(=O)n3C)c1
InChIInChI=1S/C23H32N6O5/c1-16-5-3-6-18(13-16)34-15-17(30)14-29-19-20(27(2)23(32)26-21(19)31)25-22(29)24-7-4-8-28-9-11-33-12-10-28/h3,5-6,13,17,30H,4,7-12,14-15H2,1-2H3,(H,24,25)(H,26,31,32)/t17-/m0/s1
InChIKeyPVSXSXVIOFDOIQ-KRWDZBQOSA-N
MW472.55 g/mol
LogP0.31
Rot. Bonds10

About 7-[(2S)-2-hydroxy-3-(3-methylphenoxy)propyl]-3-methyl-8-(3-morpholin-4-ylpropylamino)purine-2,6-dione

7-[(2S)-2-hydroxy-3-(3-methylphenoxy)propyl]-3-methyl-8-(3-morpholin-4-ylpropylamino)purine-2,6-dione (PubChem CID 28990132) has the molecular formula C23H32N6O5 and a molecular weight of 472.55 g/mol. Its IUPAC name is 7-[(2S)-2-hydroxy-3-(3-methylphenoxy)propyl]-3-methyl-8-(3-morpholin-4-ylpropylamino)purine-2,6-dione.

Molecular Properties

Compound Name7-[(2S)-2-hydroxy-3-(3-methylphenoxy)propyl]-3-methyl-8-(3-morpholin-4-ylpropylamino)purine-2,6-dione
PubChem CID28990132
Molecular FormulaC23H32N6O5
Molecular Weight472.55 g/mol
Exact Mass472.24
IUPAC Name7-[(2S)-2-hydroxy-3-(3-methylphenoxy)propyl]-3-methyl-8-(3-morpholin-4-ylpropylamino)purine-2,6-dione
SMILESCc1cccc(OC[C@@H](O)Cn2c(NCCCN3CCOCC3)nc3c2c(=O)[nH]c(=O)n3C)c1
InChIInChI=1S/C23H32N6O5/c1-16-5-3-6-18(13-16)34-15-17(30)14-29-19-20(27(2)23(32)26-21(19)31)25-22(29)24-7-4-8-28-9-11-33-12-10-28/h3,5-6,13,17,30H,4,7-12,14-15H2,1-2H3,(H,24,25)(H,26,31,32)/t17-/m0/s1
InChIKeyPVSXSXVIOFDOIQ-KRWDZBQOSA-N
XLogP0.31
TPSA126.64 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.55
LogP ≤ 50.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

7-[(2S)-2-hydroxy-3-(4-methylphenoxy)propyl]-3-methyl-8-(3-morpholin-4-ylpropylamino)purine-2,6-dione
CID 7010771
7-[(2S)-2-hydroxy-3-(4-methylphenoxy)propyl]-3-methyl-8-(3-morpholin-4-ium-4-ylpropylamino)purine-2,6-dione
CID 7010770
7-[(2S)-2-hydroxy-3-phenoxypropyl]-8-(3-hydroxypropylamino)-3-methylpurine-2,6-dione
CID 7006885
7-[(2S)-3-(3,4-dimethylphenoxy)-2-hydroxypropyl]-3-methyl-8-(pentylamino)purine-2,6-dione
CID 40692660
7-[(2S)-3-(3-ethylphenoxy)-2-hydroxypropyl]-8-(2-hydroxyethylamino)-3-methylpurine-2,6-dione
CID 40692624
7-[2-hydroxy-3-(3-methylphenoxy)propyl]-3-methyl-8-(3-methylphenoxy)purine-2,6-dione
CID 91901269
8-(2-hydroxyethylamino)-7-[(2R)-2-hydroxy-3-(4-methylphenoxy)propyl]-3-methylpurine-2,6-dione
CID 40537553
7-[(2S)-3-(3-ethylphenoxy)-2-hydroxypropyl]-8-(3-imidazol-1-ylpropylamino)-3-methylpurine-2,6-dione
CID 41475528
(2R)-2-[[7-[(2R)-2-hydroxy-3-(3-methylphenoxy)propyl]-3-methyl-2,6-dioxopurin-8-yl]amino]-3-phenylpropanoic acid
CID 28989936
7-[(2R)-2-hydroxy-3-(4-methylphenoxy)propyl]-3-methyl-8-(3-propan-2-yloxypropylamino)purine-2,6-dione
CID 41003590
3-[[7-[(2S)-3-(3-ethylphenoxy)-2-hydroxypropyl]-3-methyl-2,6-dioxopurin-8-yl]amino]propanoic acid
CID 30842575
7-[(2R)-2-hydroxy-3-phenoxypropyl]-8-(3-imidazol-1-ylpropylamino)-3-methylpurine-2,6-dione
CID 40528863

Frequently Asked Questions

What is the IUPAC name of 7-[(2S)-2-hydroxy-3-(3-methylphenoxy)propyl]-3-methyl-8-(3-morpholin-4-ylpropylamino)purine-2,6-dione?
The IUPAC name of 7-[(2S)-2-hydroxy-3-(3-methylphenoxy)propyl]-3-methyl-8-(3-morpholin-4-ylpropylamino)purine-2,6-dione (CID 28990132) is 7-[(2S)-2-hydroxy-3-(3-methylphenoxy)propyl]-3-methyl-8-(3-morpholin-4-ylpropylamino)purine-2,6-dione.
What is the SMILES notation for 7-[(2S)-2-hydroxy-3-(3-methylphenoxy)propyl]-3-methyl-8-(3-morpholin-4-ylpropylamino)purine-2,6-dione?
The canonical SMILES for 7-[(2S)-2-hydroxy-3-(3-methylphenoxy)propyl]-3-methyl-8-(3-morpholin-4-ylpropylamino)purine-2,6-dione is Cc1cccc(OC[C@@H](O)Cn2c(NCCCN3CCOCC3)nc3c2c(=O)[nH]c(=O)n3C)c1.
What is the InChIKey of 7-[(2S)-2-hydroxy-3-(3-methylphenoxy)propyl]-3-methyl-8-(3-morpholin-4-ylpropylamino)purine-2,6-dione?
The InChIKey is PVSXSXVIOFDOIQ-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H32N6O5/c1-16-5-3-6-18(13-16)34-15-17(30)14-29-19-20(27(2)23(32)26-21(19)31)25-22(29)24-7-4-8-28-9-11-33-12-10-28/h3,5-6,13,17,30H,4,7-12,14-15H2,1-2H3,(H,24,25)(H,26,31,32)/t17-/m0/s1.
What are the key properties of 7-[(2S)-2-hydroxy-3-(3-methylphenoxy)propyl]-3-methyl-8-(3-morpholin-4-ylpropylamino)purine-2,6-dione?
7-[(2S)-2-hydroxy-3-(3-methylphenoxy)propyl]-3-methyl-8-(3-morpholin-4-ylpropylamino)purine-2,6-dione has a molecular weight of 472.55 g/mol, XLogP of 0.31, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2S)-2-hydroxy-3-(3-methylphenoxy)propyl]-3-methyl-8-(3-morpholin-4-ylpropylamino)purine-2,6-dione is sourced from PubChem (CID 28990132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).