8-(benzylamino)-7-(2-hydroxy-3-phenoxypropyl)-3-methylpurine-2,6-dione

C22H23N5O4 — CID 3107945

IUPAC8-(benzylamino)-7-(2-hydroxy-3-phenoxypropyl)-3-methylpurine-2,6-dione
SMILESCn1c(=O)[nH]c(=O)c2c1nc(NCc1ccccc1)n2CC(O)COc1ccccc1
InChIInChI=1S/C22H23N5O4/c1-26-19-18(20(29)25-22(26)30)27(13-16(28)14-31-17-10-6-3-7-11-17)21(24-19)23-12-15-8-4-2-5-9-15/h2-11,16,28H,12-14H2,1H3,(H,23,24)(H,25,29,30)
InChIKeyWQBDCGSPWQNPHX-UHFFFAOYSA-N
MW421.46 g/mol
LogP1.48
Rot. Bonds8

About 8-(benzylamino)-7-(2-hydroxy-3-phenoxypropyl)-3-methylpurine-2,6-dione

8-(benzylamino)-7-(2-hydroxy-3-phenoxypropyl)-3-methylpurine-2,6-dione (PubChem CID 3107945) has the molecular formula C22H23N5O4 and a molecular weight of 421.46 g/mol. Its IUPAC name is 8-(benzylamino)-7-(2-hydroxy-3-phenoxypropyl)-3-methylpurine-2,6-dione.

Molecular Properties

Compound Name8-(benzylamino)-7-(2-hydroxy-3-phenoxypropyl)-3-methylpurine-2,6-dione
PubChem CID3107945
Molecular FormulaC22H23N5O4
Molecular Weight421.46 g/mol
Exact Mass421.18
IUPAC Name8-(benzylamino)-7-(2-hydroxy-3-phenoxypropyl)-3-methylpurine-2,6-dione
SMILESCn1c(=O)[nH]c(=O)c2c1nc(NCc1ccccc1)n2CC(O)COc1ccccc1
InChIInChI=1S/C22H23N5O4/c1-26-19-18(20(29)25-22(26)30)27(13-16(28)14-31-17-10-6-3-7-11-17)21(24-19)23-12-15-8-4-2-5-9-15/h2-11,16,28H,12-14H2,1H3,(H,23,24)(H,25,29,30)
InChIKeyWQBDCGSPWQNPHX-UHFFFAOYSA-N
XLogP1.48
TPSA114.17 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.46
LogP ≤ 51.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

8-(benzylamino)-7-[(2R)-3-(4-chlorophenoxy)-2-hydroxypropyl]-3-methylpurine-2,6-dione
CID 1103217
8-(benzylamino)-7-[(2S)-2-hydroxy-3-propan-2-yloxypropyl]-3-methylpurine-2,6-dione
CID 1115644
7-[(2S)-2-hydroxy-3-phenoxypropyl]-8-(3-hydroxypropylamino)-3-methylpurine-2,6-dione
CID 7006885
7-[(2S)-3-(4-chlorophenoxy)-2-hydroxypropyl]-3-methyl-8-(2-phenylethylamino)purine-2,6-dione
CID 981036
8-[[(2S)-butan-2-yl]amino]-7-[(2R)-2-hydroxy-3-phenoxypropyl]-3-methylpurine-2,6-dione
CID 40692702
8-[[(2R)-butan-2-yl]amino]-7-[(2R)-2-hydroxy-3-phenoxypropyl]-3-methylpurine-2,6-dione
CID 40692701
8-[2-(diethylamino)ethylamino]-7-[(2S)-2-hydroxy-3-phenoxypropyl]-3-methylpurine-2,6-dione
CID 1130693
7-[(2S)-3-(3-ethylphenoxy)-2-hydroxypropyl]-3-methyl-8-(pyridin-3-ylmethylamino)purine-2,6-dione
CID 99806460
7-[(2S)-2-hydroxy-3-(2-methylphenoxy)propyl]-3-methyl-8-[(4-methylphenyl)methylamino]purine-2,6-dione
CID 1115621
8-[2-(3,4-dimethoxyphenyl)ethylamino]-7-(2-hydroxy-3-phenoxypropyl)-3-methylpurine-2,6-dione
CID 3107967
7-[(2S)-3-(3-ethylphenoxy)-2-hydroxypropyl]-8-(2-hydroxyethylamino)-3-methylpurine-2,6-dione
CID 40692624
3-[[7-[(2S)-3-(3-ethylphenoxy)-2-hydroxypropyl]-3-methyl-2,6-dioxopurin-8-yl]amino]propanoic acid
CID 30842575

Frequently Asked Questions

What is the IUPAC name of 8-(benzylamino)-7-(2-hydroxy-3-phenoxypropyl)-3-methylpurine-2,6-dione?
The IUPAC name of 8-(benzylamino)-7-(2-hydroxy-3-phenoxypropyl)-3-methylpurine-2,6-dione (CID 3107945) is 8-(benzylamino)-7-(2-hydroxy-3-phenoxypropyl)-3-methylpurine-2,6-dione.
What is the SMILES notation for 8-(benzylamino)-7-(2-hydroxy-3-phenoxypropyl)-3-methylpurine-2,6-dione?
The canonical SMILES for 8-(benzylamino)-7-(2-hydroxy-3-phenoxypropyl)-3-methylpurine-2,6-dione is Cn1c(=O)[nH]c(=O)c2c1nc(NCc1ccccc1)n2CC(O)COc1ccccc1.
What is the InChIKey of 8-(benzylamino)-7-(2-hydroxy-3-phenoxypropyl)-3-methylpurine-2,6-dione?
The InChIKey is WQBDCGSPWQNPHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O4/c1-26-19-18(20(29)25-22(26)30)27(13-16(28)14-31-17-10-6-3-7-11-17)21(24-19)23-12-15-8-4-2-5-9-15/h2-11,16,28H,12-14H2,1H3,(H,23,24)(H,25,29,30).
What are the key properties of 8-(benzylamino)-7-(2-hydroxy-3-phenoxypropyl)-3-methylpurine-2,6-dione?
8-(benzylamino)-7-(2-hydroxy-3-phenoxypropyl)-3-methylpurine-2,6-dione has a molecular weight of 421.46 g/mol, XLogP of 1.48, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(benzylamino)-7-(2-hydroxy-3-phenoxypropyl)-3-methylpurine-2,6-dione is sourced from PubChem (CID 3107945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).