8-[6-(benzylamino)-5-hydroxyhexyl]-3,7-dimethylpurine-2,6-dione

C20H27N5O3 — CID 67779715

IUPAC8-[6-(benzylamino)-5-hydroxyhexyl]-3,7-dimethylpurine-2,6-dione
SMILESCn1c(CCCCC(O)CNCc2ccccc2)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C20H27N5O3/c1-24-16(22-18-17(24)19(27)23-20(28)25(18)2)11-7-6-10-15(26)13-21-12-14-8-4-3-5-9-14/h3-5,8-9,15,21,26H,6-7,10-13H2,1-2H3,(H,23,27,28)
InChIKeyAICNTCNJOZZWNB-UHFFFAOYSA-N
MW385.47 g/mol
LogP0.82
Rot. Bonds9

About 8-[6-(benzylamino)-5-hydroxyhexyl]-3,7-dimethylpurine-2,6-dione

8-[6-(benzylamino)-5-hydroxyhexyl]-3,7-dimethylpurine-2,6-dione (PubChem CID 67779715) has the molecular formula C20H27N5O3 and a molecular weight of 385.47 g/mol. Its IUPAC name is 8-[6-(benzylamino)-5-hydroxyhexyl]-3,7-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name8-[6-(benzylamino)-5-hydroxyhexyl]-3,7-dimethylpurine-2,6-dione
PubChem CID67779715
Molecular FormulaC20H27N5O3
Molecular Weight385.47 g/mol
Exact Mass385.21
IUPAC Name8-[6-(benzylamino)-5-hydroxyhexyl]-3,7-dimethylpurine-2,6-dione
SMILESCn1c(CCCCC(O)CNCc2ccccc2)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C20H27N5O3/c1-24-16(22-18-17(24)19(27)23-20(28)25(18)2)11-7-6-10-15(26)13-21-12-14-8-4-3-5-9-14/h3-5,8-9,15,21,26H,6-7,10-13H2,1-2H3,(H,23,27,28)
InChIKeyAICNTCNJOZZWNB-UHFFFAOYSA-N
XLogP0.82
TPSA104.94 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.47
LogP ≤ 50.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

8-(6-hydroxyheptyl)-3,7-dimethylpurine-2,6-dione
CID 67735598
7-benzyl-8-[(benzylamino)methyl]-3-methylpurine-2,6-dione
CID 43840206
8-(8-hydroxyoctyl)-3,7-dimethylpurine-2,6-dione
CID 67735594
8-(benzylamino)-3,7-dimethylpurine-2,6-dione
CID 677712
N-decyl-N-[11-(3,7-dimethyl-2,6-dioxopurin-8-yl)-2-hydroxyundecyl]acetamide
CID 67650737
3-[8-[(benzylamino)methyl]-3-methyl-2,6-dioxopurin-7-yl]propanenitrile
CID 43840193
3,7-dimethyl-8-tridec-12-enylpurine-2,6-dione
CID 67735390
(2S)-1-(benzylamino)dodecan-2-ol
CID 98082078
1-(benzylamino)octan-2-ol
CID 71341698
8-(benzylamino)-7-[(2S)-2-hydroxy-3-propan-2-yloxypropyl]-3-methylpurine-2,6-dione
CID 1115644
8-(benzylamino)-7-(2-hydroxy-3-phenoxypropyl)-3-methylpurine-2,6-dione
CID 3107945
8-(3-chloro-2-hydroxypropyl)sulfanyl-3-methyl-7-(2-phenylethyl)purine-2,6-dione
CID 3117104

Frequently Asked Questions

What is the IUPAC name of 8-[6-(benzylamino)-5-hydroxyhexyl]-3,7-dimethylpurine-2,6-dione?
The IUPAC name of 8-[6-(benzylamino)-5-hydroxyhexyl]-3,7-dimethylpurine-2,6-dione (CID 67779715) is 8-[6-(benzylamino)-5-hydroxyhexyl]-3,7-dimethylpurine-2,6-dione.
What is the SMILES notation for 8-[6-(benzylamino)-5-hydroxyhexyl]-3,7-dimethylpurine-2,6-dione?
The canonical SMILES for 8-[6-(benzylamino)-5-hydroxyhexyl]-3,7-dimethylpurine-2,6-dione is Cn1c(CCCCC(O)CNCc2ccccc2)nc2c1c(=O)[nH]c(=O)n2C.
What is the InChIKey of 8-[6-(benzylamino)-5-hydroxyhexyl]-3,7-dimethylpurine-2,6-dione?
The InChIKey is AICNTCNJOZZWNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O3/c1-24-16(22-18-17(24)19(27)23-20(28)25(18)2)11-7-6-10-15(26)13-21-12-14-8-4-3-5-9-14/h3-5,8-9,15,21,26H,6-7,10-13H2,1-2H3,(H,23,27,28).
What are the key properties of 8-[6-(benzylamino)-5-hydroxyhexyl]-3,7-dimethylpurine-2,6-dione?
8-[6-(benzylamino)-5-hydroxyhexyl]-3,7-dimethylpurine-2,6-dione has a molecular weight of 385.47 g/mol, XLogP of 0.82, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[6-(benzylamino)-5-hydroxyhexyl]-3,7-dimethylpurine-2,6-dione is sourced from PubChem (CID 67779715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).