7-[(2S)-3-(3,4-dimethylphenoxy)-2-hydroxypropyl]-3-methyl-8-(pentylamino)purine-2,6-dione

C22H31N5O4 — CID 40692660

IUPAC7-[(2S)-3-(3,4-dimethylphenoxy)-2-hydroxypropyl]-3-methyl-8-(pentylamino)purine-2,6-dione
SMILESCCCCCNc1nc2c(c(=O)[nH]c(=O)n2C)n1C[C@H](O)COc1ccc(C)c(C)c1
InChIInChI=1S/C22H31N5O4/c1-5-6-7-10-23-21-24-19-18(20(29)25-22(30)26(19)4)27(21)12-16(28)13-31-17-9-8-14(2)15(3)11-17/h8-9,11,16,28H,5-7,10,12-13H2,1-4H3,(H,23,24)(H,25,29,30)/t16-/m0/s1
InChIKeyHKXWZSDFGIOKRP-INIZCTEOSA-N
MW429.52 g/mol
LogP2.08
Rot. Bonds10

About 7-[(2S)-3-(3,4-dimethylphenoxy)-2-hydroxypropyl]-3-methyl-8-(pentylamino)purine-2,6-dione

7-[(2S)-3-(3,4-dimethylphenoxy)-2-hydroxypropyl]-3-methyl-8-(pentylamino)purine-2,6-dione (PubChem CID 40692660) has the molecular formula C22H31N5O4 and a molecular weight of 429.52 g/mol. Its IUPAC name is 7-[(2S)-3-(3,4-dimethylphenoxy)-2-hydroxypropyl]-3-methyl-8-(pentylamino)purine-2,6-dione.

Molecular Properties

Compound Name7-[(2S)-3-(3,4-dimethylphenoxy)-2-hydroxypropyl]-3-methyl-8-(pentylamino)purine-2,6-dione
PubChem CID40692660
Molecular FormulaC22H31N5O4
Molecular Weight429.52 g/mol
Exact Mass429.24
IUPAC Name7-[(2S)-3-(3,4-dimethylphenoxy)-2-hydroxypropyl]-3-methyl-8-(pentylamino)purine-2,6-dione
SMILESCCCCCNc1nc2c(c(=O)[nH]c(=O)n2C)n1C[C@H](O)COc1ccc(C)c(C)c1
InChIInChI=1S/C22H31N5O4/c1-5-6-7-10-23-21-24-19-18(20(29)25-22(30)26(19)4)27(21)12-16(28)13-31-17-9-8-14(2)15(3)11-17/h8-9,11,16,28H,5-7,10,12-13H2,1-4H3,(H,23,24)(H,25,29,30)/t16-/m0/s1
InChIKeyHKXWZSDFGIOKRP-INIZCTEOSA-N
XLogP2.08
TPSA114.17 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.52
LogP ≤ 52.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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-methoxyphenoxy)propyl]-3-methyl-8-(pentylamino)purine-2,6-dione
CID 41475588
7-[(2R)-3-(3,4-dimethylphenoxy)-2-hydroxypropyl]-3-methyl-8-(2-methylpropylamino)purine-2,6-dione
CID 40692650
7-[2-hydroxy-3-(4-nitrophenoxy)propyl]-3-methyl-8-(pentylamino)purine-2,6-dione
CID 18593338
8-(2-hydroxyethylamino)-7-[(2R)-2-hydroxy-3-(4-methylphenoxy)propyl]-3-methylpurine-2,6-dione
CID 40537553
7-[(2S)-2-hydroxy-3-phenoxypropyl]-8-(3-hydroxypropylamino)-3-methylpurine-2,6-dione
CID 7006885
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-[(2S)-3-(3-ethylphenoxy)-2-hydroxypropyl]-8-(2-hydroxyethylamino)-3-methylpurine-2,6-dione
CID 40692624
7-[(2S)-2-hydroxy-3-(4-methylphenoxy)propyl]-3-methyl-8-(3-morpholin-4-ylpropylamino)purine-2,6-dione
CID 7010771
8-(ethylamino)-7-[2-hydroxy-3-(2-methylphenoxy)propyl]-3-methylpurine-2,6-dione
CID 3132253
7-[2-hydroxy-3-(4-methylphenoxy)propyl]-8-(2-hydroxypropylamino)-3-methylpurine-2,6-dione
CID 3814053
7-[(2S)-2-hydroxy-3-(3-methylphenoxy)propyl]-3-methyl-8-(3-morpholin-4-ylpropylamino)purine-2,6-dione
CID 28990132

Frequently Asked Questions

What is the IUPAC name of 7-[(2S)-3-(3,4-dimethylphenoxy)-2-hydroxypropyl]-3-methyl-8-(pentylamino)purine-2,6-dione?
The IUPAC name of 7-[(2S)-3-(3,4-dimethylphenoxy)-2-hydroxypropyl]-3-methyl-8-(pentylamino)purine-2,6-dione (CID 40692660) is 7-[(2S)-3-(3,4-dimethylphenoxy)-2-hydroxypropyl]-3-methyl-8-(pentylamino)purine-2,6-dione.
What is the SMILES notation for 7-[(2S)-3-(3,4-dimethylphenoxy)-2-hydroxypropyl]-3-methyl-8-(pentylamino)purine-2,6-dione?
The canonical SMILES for 7-[(2S)-3-(3,4-dimethylphenoxy)-2-hydroxypropyl]-3-methyl-8-(pentylamino)purine-2,6-dione is CCCCCNc1nc2c(c(=O)[nH]c(=O)n2C)n1C[C@H](O)COc1ccc(C)c(C)c1.
What is the InChIKey of 7-[(2S)-3-(3,4-dimethylphenoxy)-2-hydroxypropyl]-3-methyl-8-(pentylamino)purine-2,6-dione?
The InChIKey is HKXWZSDFGIOKRP-INIZCTEOSA-N. The full InChI is InChI=1S/C22H31N5O4/c1-5-6-7-10-23-21-24-19-18(20(29)25-22(30)26(19)4)27(21)12-16(28)13-31-17-9-8-14(2)15(3)11-17/h8-9,11,16,28H,5-7,10,12-13H2,1-4H3,(H,23,24)(H,25,29,30)/t16-/m0/s1.
What are the key properties of 7-[(2S)-3-(3,4-dimethylphenoxy)-2-hydroxypropyl]-3-methyl-8-(pentylamino)purine-2,6-dione?
7-[(2S)-3-(3,4-dimethylphenoxy)-2-hydroxypropyl]-3-methyl-8-(pentylamino)purine-2,6-dione has a molecular weight of 429.52 g/mol, XLogP of 2.08, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2S)-3-(3,4-dimethylphenoxy)-2-hydroxypropyl]-3-methyl-8-(pentylamino)purine-2,6-dione is sourced from PubChem (CID 40692660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).