8-(benzylamino)-7-[(2S)-2-hydroxy-3-propan-2-yloxypropyl]-3-methylpurine-2,6-dione

C19H25N5O4 — CID 1115644

IUPAC8-(benzylamino)-7-[(2S)-2-hydroxy-3-propan-2-yloxypropyl]-3-methylpurine-2,6-dione
SMILESCC(C)OC[C@@H](O)Cn1c(NCc2ccccc2)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C19H25N5O4/c1-12(2)28-11-14(25)10-24-15-16(23(3)19(27)22-17(15)26)21-18(24)20-9-13-7-5-4-6-8-13/h4-8,12,14,25H,9-11H2,1-3H3,(H,20,21)(H,22,26,27)/t14-/m0/s1
InChIKeyYXGLAXABVUGDLW-AWEZNQCLSA-N
MW387.44 g/mol
LogP0.82
Rot. Bonds8

About 8-(benzylamino)-7-[(2S)-2-hydroxy-3-propan-2-yloxypropyl]-3-methylpurine-2,6-dione

8-(benzylamino)-7-[(2S)-2-hydroxy-3-propan-2-yloxypropyl]-3-methylpurine-2,6-dione (PubChem CID 1115644) has the molecular formula C19H25N5O4 and a molecular weight of 387.44 g/mol. Its IUPAC name is 8-(benzylamino)-7-[(2S)-2-hydroxy-3-propan-2-yloxypropyl]-3-methylpurine-2,6-dione.

Molecular Properties

Compound Name8-(benzylamino)-7-[(2S)-2-hydroxy-3-propan-2-yloxypropyl]-3-methylpurine-2,6-dione
PubChem CID1115644
Molecular FormulaC19H25N5O4
Molecular Weight387.44 g/mol
Exact Mass387.19
IUPAC Name8-(benzylamino)-7-[(2S)-2-hydroxy-3-propan-2-yloxypropyl]-3-methylpurine-2,6-dione
SMILESCC(C)OC[C@@H](O)Cn1c(NCc2ccccc2)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C19H25N5O4/c1-12(2)28-11-14(25)10-24-15-16(23(3)19(27)22-17(15)26)21-18(24)20-9-13-7-5-4-6-8-13/h4-8,12,14,25H,9-11H2,1-3H3,(H,20,21)(H,22,26,27)/t14-/m0/s1
InChIKeyYXGLAXABVUGDLW-AWEZNQCLSA-N
XLogP0.82
TPSA114.17 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.44
LogP ≤ 50.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

8-(benzylamino)-7-(2-hydroxy-3-phenoxypropyl)-3-methylpurine-2,6-dione
CID 3107945
8-(benzylamino)-7-[(2R)-3-(4-chlorophenoxy)-2-hydroxypropyl]-3-methylpurine-2,6-dione
CID 1103217
7-[(2S)-2-hydroxy-3-(2-methylphenoxy)propyl]-3-methyl-8-[(4-methylphenyl)methylamino]purine-2,6-dione
CID 1115621
8-[(2Z)-2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-7-[(2S)-2-hydroxy-3-propan-2-yloxypropyl]-3-methylpurine-2,6-dione
CID 136747867
8-[(2Z)-2-[(2-chlorophenyl)methylidene]hydrazinyl]-7-(2-hydroxy-3-propan-2-yloxypropyl)-3-methylpurine-2,6-dione
CID 6154628
8-(benzylamino)-3,7-dimethylpurine-2,6-dione
CID 677712
7-[(2S)-3-(4-chlorophenoxy)-2-hydroxypropyl]-3-methyl-8-(2-phenylethylamino)purine-2,6-dione
CID 981036
7-[(2S)-2-hydroxy-3-phenoxypropyl]-8-(3-hydroxypropylamino)-3-methylpurine-2,6-dione
CID 7006885
N-benzyl-2-[8-(benzylamino)-3-methyl-2,6-dioxopurin-7-yl]acetamide
CID 985871
8-[[(2R)-butan-2-yl]amino]-7-[(2R)-2-hydroxy-3-phenoxypropyl]-3-methylpurine-2,6-dione
CID 40692701
8-[[(2S)-butan-2-yl]amino]-7-[(2R)-2-hydroxy-3-phenoxypropyl]-3-methylpurine-2,6-dione
CID 40692702
7-[(2S)-3-(3-ethylphenoxy)-2-hydroxypropyl]-3-methyl-8-(pyridin-3-ylmethylamino)purine-2,6-dione
CID 99806460

Frequently Asked Questions

What is the IUPAC name of 8-(benzylamino)-7-[(2S)-2-hydroxy-3-propan-2-yloxypropyl]-3-methylpurine-2,6-dione?
The IUPAC name of 8-(benzylamino)-7-[(2S)-2-hydroxy-3-propan-2-yloxypropyl]-3-methylpurine-2,6-dione (CID 1115644) is 8-(benzylamino)-7-[(2S)-2-hydroxy-3-propan-2-yloxypropyl]-3-methylpurine-2,6-dione.
What is the SMILES notation for 8-(benzylamino)-7-[(2S)-2-hydroxy-3-propan-2-yloxypropyl]-3-methylpurine-2,6-dione?
The canonical SMILES for 8-(benzylamino)-7-[(2S)-2-hydroxy-3-propan-2-yloxypropyl]-3-methylpurine-2,6-dione is CC(C)OC[C@@H](O)Cn1c(NCc2ccccc2)nc2c1c(=O)[nH]c(=O)n2C.
What is the InChIKey of 8-(benzylamino)-7-[(2S)-2-hydroxy-3-propan-2-yloxypropyl]-3-methylpurine-2,6-dione?
The InChIKey is YXGLAXABVUGDLW-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H25N5O4/c1-12(2)28-11-14(25)10-24-15-16(23(3)19(27)22-17(15)26)21-18(24)20-9-13-7-5-4-6-8-13/h4-8,12,14,25H,9-11H2,1-3H3,(H,20,21)(H,22,26,27)/t14-/m0/s1.
What are the key properties of 8-(benzylamino)-7-[(2S)-2-hydroxy-3-propan-2-yloxypropyl]-3-methylpurine-2,6-dione?
8-(benzylamino)-7-[(2S)-2-hydroxy-3-propan-2-yloxypropyl]-3-methylpurine-2,6-dione has a molecular weight of 387.44 g/mol, XLogP of 0.82, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(benzylamino)-7-[(2S)-2-hydroxy-3-propan-2-yloxypropyl]-3-methylpurine-2,6-dione is sourced from PubChem (CID 1115644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).