7-[(2S)-2-hydroxy-3-(4-methoxyphenoxy)propyl]-3-methyl-8-(pentylamino)purine-2,6-dione

C21H29N5O5 — CID 41475588

IUPAC7-[(2S)-2-hydroxy-3-(4-methoxyphenoxy)propyl]-3-methyl-8-(pentylamino)purine-2,6-dione
SMILESCCCCCNc1nc2c(c(=O)[nH]c(=O)n2C)n1C[C@H](O)COc1ccc(OC)cc1
InChIInChI=1S/C21H29N5O5/c1-4-5-6-11-22-20-23-18-17(19(28)24-21(29)25(18)2)26(20)12-14(27)13-31-16-9-7-15(30-3)8-10-16/h7-10,14,27H,4-6,11-13H2,1-3H3,(H,22,23)(H,24,28,29)/t14-/m0/s1
InChIKeyQKLSRVKWTVAMDZ-AWEZNQCLSA-N
MW431.49 g/mol
LogP1.47
Rot. Bonds11

About 7-[(2S)-2-hydroxy-3-(4-methoxyphenoxy)propyl]-3-methyl-8-(pentylamino)purine-2,6-dione

7-[(2S)-2-hydroxy-3-(4-methoxyphenoxy)propyl]-3-methyl-8-(pentylamino)purine-2,6-dione (PubChem CID 41475588) has the molecular formula C21H29N5O5 and a molecular weight of 431.49 g/mol. Its IUPAC name is 7-[(2S)-2-hydroxy-3-(4-methoxyphenoxy)propyl]-3-methyl-8-(pentylamino)purine-2,6-dione.

Molecular Properties

Compound Name7-[(2S)-2-hydroxy-3-(4-methoxyphenoxy)propyl]-3-methyl-8-(pentylamino)purine-2,6-dione
PubChem CID41475588
Molecular FormulaC21H29N5O5
Molecular Weight431.49 g/mol
Exact Mass431.22
IUPAC Name7-[(2S)-2-hydroxy-3-(4-methoxyphenoxy)propyl]-3-methyl-8-(pentylamino)purine-2,6-dione
SMILESCCCCCNc1nc2c(c(=O)[nH]c(=O)n2C)n1C[C@H](O)COc1ccc(OC)cc1
InChIInChI=1S/C21H29N5O5/c1-4-5-6-11-22-20-23-18-17(19(28)24-21(29)25(18)2)26(20)12-14(27)13-31-16-9-7-15(30-3)8-10-16/h7-10,14,27H,4-6,11-13H2,1-3H3,(H,22,23)(H,24,28,29)/t14-/m0/s1
InChIKeyQKLSRVKWTVAMDZ-AWEZNQCLSA-N
XLogP1.47
TPSA123.40 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.49
LogP ≤ 51.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

7-[(2S)-3-(3,4-dimethylphenoxy)-2-hydroxypropyl]-3-methyl-8-(pentylamino)purine-2,6-dione
CID 40692660
7-[2-hydroxy-3-(4-nitrophenoxy)propyl]-3-methyl-8-(pentylamino)purine-2,6-dione
CID 18593338
7-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-3-methyl-8-(2-methylpropylamino)purine-2,6-dione
CID 16805172
8-(hexylamino)-7-[(2S)-2-hydroxy-3-(4-methoxyphenoxy)propyl]-1,3-dimethylpurine-2,6-dione
CID 40589118
7-[(2S)-2-hydroxy-3-phenoxypropyl]-8-(3-hydroxypropylamino)-3-methylpurine-2,6-dione
CID 7006885
8-(2-hydroxyethylamino)-7-[(2R)-2-hydroxy-3-(4-methylphenoxy)propyl]-3-methylpurine-2,6-dione
CID 40537553
8-(4-ethoxyanilino)-7-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-3-methylpurine-2,6-dione
CID 23936805
7-[(2R)-2-hydroxy-3-(4-methylphenoxy)propyl]-3-methyl-8-(3-propan-2-yloxypropylamino)purine-2,6-dione
CID 41003590
8-(butylamino)-7-[3-(2-chlorophenoxy)-2-hydroxypropyl]-3-methylpurine-2,6-dione
CID 91901250
7-[(2R)-3-(4-chlorophenoxy)-2-hydroxypropyl]-8-[[(2R)-2-ethylhexyl]amino]-3-methylpurine-2,6-dione
CID 41435157
8-[2-(diethylamino)ethylamino]-7-[(2S)-2-hydroxy-3-phenoxypropyl]-3-methylpurine-2,6-dione
CID 1130693
7-[(2S)-2-hydroxy-3-(4-methylphenoxy)propyl]-3-methyl-8-(3-morpholin-4-ylpropylamino)purine-2,6-dione
CID 7010771

Frequently Asked Questions

What is the IUPAC name of 7-[(2S)-2-hydroxy-3-(4-methoxyphenoxy)propyl]-3-methyl-8-(pentylamino)purine-2,6-dione?
The IUPAC name of 7-[(2S)-2-hydroxy-3-(4-methoxyphenoxy)propyl]-3-methyl-8-(pentylamino)purine-2,6-dione (CID 41475588) is 7-[(2S)-2-hydroxy-3-(4-methoxyphenoxy)propyl]-3-methyl-8-(pentylamino)purine-2,6-dione.
What is the SMILES notation for 7-[(2S)-2-hydroxy-3-(4-methoxyphenoxy)propyl]-3-methyl-8-(pentylamino)purine-2,6-dione?
The canonical SMILES for 7-[(2S)-2-hydroxy-3-(4-methoxyphenoxy)propyl]-3-methyl-8-(pentylamino)purine-2,6-dione is CCCCCNc1nc2c(c(=O)[nH]c(=O)n2C)n1C[C@H](O)COc1ccc(OC)cc1.
What is the InChIKey of 7-[(2S)-2-hydroxy-3-(4-methoxyphenoxy)propyl]-3-methyl-8-(pentylamino)purine-2,6-dione?
The InChIKey is QKLSRVKWTVAMDZ-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H29N5O5/c1-4-5-6-11-22-20-23-18-17(19(28)24-21(29)25(18)2)26(20)12-14(27)13-31-16-9-7-15(30-3)8-10-16/h7-10,14,27H,4-6,11-13H2,1-3H3,(H,22,23)(H,24,28,29)/t14-/m0/s1.
What are the key properties of 7-[(2S)-2-hydroxy-3-(4-methoxyphenoxy)propyl]-3-methyl-8-(pentylamino)purine-2,6-dione?
7-[(2S)-2-hydroxy-3-(4-methoxyphenoxy)propyl]-3-methyl-8-(pentylamino)purine-2,6-dione has a molecular weight of 431.49 g/mol, XLogP of 1.47, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2S)-2-hydroxy-3-(4-methoxyphenoxy)propyl]-3-methyl-8-(pentylamino)purine-2,6-dione is sourced from PubChem (CID 41475588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).