8-[[(2R)-2-hydroxypropyl]amino]-1,3-dimethyl-7-[(E)-3-phenylprop-2-enyl]purine-2,6-dione

C19H23N5O3 — CID 7011362

IUPAC8-[[(2R)-2-hydroxypropyl]amino]-1,3-dimethyl-7-[(E)-3-phenylprop-2-enyl]purine-2,6-dione
SMILESC[C@@H](O)CNc1nc2c(c(=O)n(C)c(=O)n2C)n1C/C=C/c1ccccc1
InChIInChI=1S/C19H23N5O3/c1-13(25)12-20-18-21-16-15(17(26)23(3)19(27)22(16)2)24(18)11-7-10-14-8-5-4-6-9-14/h4-10,13,25H,11-12H2,1-3H3,(H,20,21)/b10-7+/t13-/m1/s1
InChIKeyYKZMPORMYFZWML-UTSBKAFOSA-N
MW369.43 g/mol
LogP0.94
Rot. Bonds6

About 8-[[(2R)-2-hydroxypropyl]amino]-1,3-dimethyl-7-[(E)-3-phenylprop-2-enyl]purine-2,6-dione

8-[[(2R)-2-hydroxypropyl]amino]-1,3-dimethyl-7-[(E)-3-phenylprop-2-enyl]purine-2,6-dione (PubChem CID 7011362) has the molecular formula C19H23N5O3 and a molecular weight of 369.43 g/mol. Its IUPAC name is 8-[[(2R)-2-hydroxypropyl]amino]-1,3-dimethyl-7-[(E)-3-phenylprop-2-enyl]purine-2,6-dione.

Molecular Properties

Compound Name8-[[(2R)-2-hydroxypropyl]amino]-1,3-dimethyl-7-[(E)-3-phenylprop-2-enyl]purine-2,6-dione
PubChem CID7011362
Molecular FormulaC19H23N5O3
Molecular Weight369.43 g/mol
Exact Mass369.18
IUPAC Name8-[[(2R)-2-hydroxypropyl]amino]-1,3-dimethyl-7-[(E)-3-phenylprop-2-enyl]purine-2,6-dione
SMILESC[C@@H](O)CNc1nc2c(c(=O)n(C)c(=O)n2C)n1C/C=C/c1ccccc1
InChIInChI=1S/C19H23N5O3/c1-13(25)12-20-18-21-16-15(17(26)23(3)19(27)22(16)2)24(18)11-7-10-14-8-5-4-6-9-14/h4-10,13,25H,11-12H2,1-3H3,(H,20,21)/b10-7+/t13-/m1/s1
InChIKeyYKZMPORMYFZWML-UTSBKAFOSA-N
XLogP0.94
TPSA94.08 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.43
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 8-[[(2R)-2-hydroxypropyl]amino]-1,3-dimethyl-7-[(E)-3-phenylprop-2-enyl]purine-2,6-dione with MolForge

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Related Compounds

1,7-dibenzyl-8-[[(2R)-2-hydroxypropyl]amino]-3-methylpurine-2,6-dione
CID 7007269
7-[(2R)-2-hydroxy-3-phenoxypropyl]-8-[[(2S)-2-hydroxypropyl]amino]-1,3-dimethylpurine-2,6-dione
CID 40692720
7-[(2R)-2-hydroxy-2-phenylethyl]-1,3-dimethyl-8-(2-methylpropylamino)purine-2,6-dione
CID 30842714
7-[(3-fluorophenyl)methyl]-8-[[(2R)-2-hydroxypropyl]amino]-1,3-dimethylpurine-2,6-dione
CID 1206787
8-[[(2S)-2-hydroxypropyl]amino]-7-[(3-methoxyphenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 7335873
1,3-dimethyl-8-(morpholin-4-ylmethyl)-7-(3-phenylprop-2-enyl)purine-2,6-dione
CID 3162465
1,3-dimethyl-7-[(E)-3-phenylprop-2-enyl]purine-2,6-dione
CID 5395996
7-[(2,6-dichlorophenyl)methyl]-8-[[(2R)-2-hydroxy-2-phenylethyl]amino]-1,3-dimethylpurine-2,6-dione
CID 7008350
7-[(4-fluorophenyl)methyl]-8-[(2-hydroxy-2-phenylethyl)amino]-1,3-dimethylpurine-2,6-dione
CID 2962702
7-[(2R)-3-(4-chlorophenoxy)-2-hydroxypropyl]-8-[[(2R)-2-hydroxypropyl]amino]-1,3-dimethylpurine-2,6-dione
CID 41475913
8-anilino-7-[(Z)-3-chlorobut-2-enyl]-1,3-dimethylpurine-2,6-dione
CID 1084952
7-[(2-chloro-5-methoxyphenyl)methyl]-8-[[(2R)-2-hydroxypropyl]amino]-1,3-dimethylpurine-2,6-dione
CID 7006946

Frequently Asked Questions

What is the IUPAC name of 8-[[(2R)-2-hydroxypropyl]amino]-1,3-dimethyl-7-[(E)-3-phenylprop-2-enyl]purine-2,6-dione?
The IUPAC name of 8-[[(2R)-2-hydroxypropyl]amino]-1,3-dimethyl-7-[(E)-3-phenylprop-2-enyl]purine-2,6-dione (CID 7011362) is 8-[[(2R)-2-hydroxypropyl]amino]-1,3-dimethyl-7-[(E)-3-phenylprop-2-enyl]purine-2,6-dione.
What is the SMILES notation for 8-[[(2R)-2-hydroxypropyl]amino]-1,3-dimethyl-7-[(E)-3-phenylprop-2-enyl]purine-2,6-dione?
The canonical SMILES for 8-[[(2R)-2-hydroxypropyl]amino]-1,3-dimethyl-7-[(E)-3-phenylprop-2-enyl]purine-2,6-dione is C[C@@H](O)CNc1nc2c(c(=O)n(C)c(=O)n2C)n1C/C=C/c1ccccc1.
What is the InChIKey of 8-[[(2R)-2-hydroxypropyl]amino]-1,3-dimethyl-7-[(E)-3-phenylprop-2-enyl]purine-2,6-dione?
The InChIKey is YKZMPORMYFZWML-UTSBKAFOSA-N. The full InChI is InChI=1S/C19H23N5O3/c1-13(25)12-20-18-21-16-15(17(26)23(3)19(27)22(16)2)24(18)11-7-10-14-8-5-4-6-9-14/h4-10,13,25H,11-12H2,1-3H3,(H,20,21)/b10-7+/t13-/m1/s1.
What are the key properties of 8-[[(2R)-2-hydroxypropyl]amino]-1,3-dimethyl-7-[(E)-3-phenylprop-2-enyl]purine-2,6-dione?
8-[[(2R)-2-hydroxypropyl]amino]-1,3-dimethyl-7-[(E)-3-phenylprop-2-enyl]purine-2,6-dione has a molecular weight of 369.43 g/mol, XLogP of 0.94, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[(2R)-2-hydroxypropyl]amino]-1,3-dimethyl-7-[(E)-3-phenylprop-2-enyl]purine-2,6-dione is sourced from PubChem (CID 7011362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).