1,7-dibenzyl-8-[[(2R)-2-hydroxypropyl]amino]-3-methylpurine-2,6-dione

C23H25N5O3 — CID 7007269

IUPAC1,7-dibenzyl-8-[[(2R)-2-hydroxypropyl]amino]-3-methylpurine-2,6-dione
SMILESC[C@@H](O)CNc1nc2c(c(=O)n(Cc3ccccc3)c(=O)n2C)n1Cc1ccccc1
InChIInChI=1S/C23H25N5O3/c1-16(29)13-24-22-25-20-19(27(22)14-17-9-5-3-6-10-17)21(30)28(23(31)26(20)2)15-18-11-7-4-8-12-18/h3-12,16,29H,13-15H2,1-2H3,(H,24,25)/t16-/m1/s1
InChIKeyQTUAXTDFZAVIRV-MRXNPFEDSA-N
MW419.49 g/mol
LogP1.79
Rot. Bonds7

About 1,7-dibenzyl-8-[[(2R)-2-hydroxypropyl]amino]-3-methylpurine-2,6-dione

1,7-dibenzyl-8-[[(2R)-2-hydroxypropyl]amino]-3-methylpurine-2,6-dione (PubChem CID 7007269) has the molecular formula C23H25N5O3 and a molecular weight of 419.49 g/mol. Its IUPAC name is 1,7-dibenzyl-8-[[(2R)-2-hydroxypropyl]amino]-3-methylpurine-2,6-dione.

Molecular Properties

Compound Name1,7-dibenzyl-8-[[(2R)-2-hydroxypropyl]amino]-3-methylpurine-2,6-dione
PubChem CID7007269
Molecular FormulaC23H25N5O3
Molecular Weight419.49 g/mol
Exact Mass419.20
IUPAC Name1,7-dibenzyl-8-[[(2R)-2-hydroxypropyl]amino]-3-methylpurine-2,6-dione
SMILESC[C@@H](O)CNc1nc2c(c(=O)n(Cc3ccccc3)c(=O)n2C)n1Cc1ccccc1
InChIInChI=1S/C23H25N5O3/c1-16(29)13-24-22-25-20-19(27(22)14-17-9-5-3-6-10-17)21(30)28(23(31)26(20)2)15-18-11-7-4-8-12-18/h3-12,16,29H,13-15H2,1-2H3,(H,24,25)/t16-/m1/s1
InChIKeyQTUAXTDFZAVIRV-MRXNPFEDSA-N
XLogP1.79
TPSA94.08 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.49
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

1-[(4-chlorophenyl)methyl]-8-[[(2R)-2-hydroxypropyl]amino]-3,7-dimethylpurine-2,6-dione
CID 1107323
7-[(3-fluorophenyl)methyl]-8-[[(2R)-2-hydroxypropyl]amino]-1,3-dimethylpurine-2,6-dione
CID 1206787
8-(2-aminoethylamino)-1,7-dibenzyl-3-methylpurine-2,6-dione
CID 5037021
8-[[(2S)-2-hydroxypropyl]amino]-7-[(3-methoxyphenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 7335873
7-[(4-fluorophenyl)methyl]-8-[(2-hydroxy-2-phenylethyl)amino]-1,3-dimethylpurine-2,6-dione
CID 2962702
1-[(3,4-difluorophenyl)methyl]-8-[[(2S)-2-hydroxypropyl]amino]-3,7-dimethylpurine-2,6-dione
CID 129250003
8-[[(2R)-2-hydroxypropyl]amino]-1,3-dimethyl-7-[(E)-3-phenylprop-2-enyl]purine-2,6-dione
CID 7011362
7-benzyl-8-hydrazinyl-1,3-dimethylpurine-2,6-dione
CID 839657
8-[(3-amino-2-hydroxypropyl)amino]-7-[(4-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 5034258
7-[(2R)-2-hydroxy-3-phenoxypropyl]-8-[[(2S)-2-hydroxypropyl]amino]-1,3-dimethylpurine-2,6-dione
CID 40692720
8-amino-1,7-dibenzyl-3-methylpurine-2,6-dione
CID 1097773
7-[(2,6-dichlorophenyl)methyl]-8-[[(2R)-2-hydroxy-2-phenylethyl]amino]-1,3-dimethylpurine-2,6-dione
CID 7008350

Frequently Asked Questions

What is the IUPAC name of 1,7-dibenzyl-8-[[(2R)-2-hydroxypropyl]amino]-3-methylpurine-2,6-dione?
The IUPAC name of 1,7-dibenzyl-8-[[(2R)-2-hydroxypropyl]amino]-3-methylpurine-2,6-dione (CID 7007269) is 1,7-dibenzyl-8-[[(2R)-2-hydroxypropyl]amino]-3-methylpurine-2,6-dione.
What is the SMILES notation for 1,7-dibenzyl-8-[[(2R)-2-hydroxypropyl]amino]-3-methylpurine-2,6-dione?
The canonical SMILES for 1,7-dibenzyl-8-[[(2R)-2-hydroxypropyl]amino]-3-methylpurine-2,6-dione is C[C@@H](O)CNc1nc2c(c(=O)n(Cc3ccccc3)c(=O)n2C)n1Cc1ccccc1.
What is the InChIKey of 1,7-dibenzyl-8-[[(2R)-2-hydroxypropyl]amino]-3-methylpurine-2,6-dione?
The InChIKey is QTUAXTDFZAVIRV-MRXNPFEDSA-N. The full InChI is InChI=1S/C23H25N5O3/c1-16(29)13-24-22-25-20-19(27(22)14-17-9-5-3-6-10-17)21(30)28(23(31)26(20)2)15-18-11-7-4-8-12-18/h3-12,16,29H,13-15H2,1-2H3,(H,24,25)/t16-/m1/s1.
What are the key properties of 1,7-dibenzyl-8-[[(2R)-2-hydroxypropyl]amino]-3-methylpurine-2,6-dione?
1,7-dibenzyl-8-[[(2R)-2-hydroxypropyl]amino]-3-methylpurine-2,6-dione has a molecular weight of 419.49 g/mol, XLogP of 1.79, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,7-dibenzyl-8-[[(2R)-2-hydroxypropyl]amino]-3-methylpurine-2,6-dione is sourced from PubChem (CID 7007269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).