8-[[(2S)-2-hydroxypropyl]amino]-7-[(3-methoxyphenyl)methyl]-1,3-dimethylpurine-2,6-dione

C18H23N5O4 — CID 7335873

IUPAC8-[[(2S)-2-hydroxypropyl]amino]-7-[(3-methoxyphenyl)methyl]-1,3-dimethylpurine-2,6-dione
SMILESCOc1cccc(Cn2c(NC[C@H](C)O)nc3c2c(=O)n(C)c(=O)n3C)c1
InChIInChI=1S/C18H23N5O4/c1-11(24)9-19-17-20-15-14(16(25)22(3)18(26)21(15)2)23(17)10-12-6-5-7-13(8-12)27-4/h5-8,11,24H,9-10H2,1-4H3,(H,19,20)/t11-/m0/s1
InChIKeyDGKHBCZFSOUDSM-NSHDSACASA-N
MW373.41 g/mol
LogP0.28
Rot. Bonds6

About 8-[[(2S)-2-hydroxypropyl]amino]-7-[(3-methoxyphenyl)methyl]-1,3-dimethylpurine-2,6-dione

8-[[(2S)-2-hydroxypropyl]amino]-7-[(3-methoxyphenyl)methyl]-1,3-dimethylpurine-2,6-dione (PubChem CID 7335873) has the molecular formula C18H23N5O4 and a molecular weight of 373.41 g/mol. Its IUPAC name is 8-[[(2S)-2-hydroxypropyl]amino]-7-[(3-methoxyphenyl)methyl]-1,3-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name8-[[(2S)-2-hydroxypropyl]amino]-7-[(3-methoxyphenyl)methyl]-1,3-dimethylpurine-2,6-dione
PubChem CID7335873
Molecular FormulaC18H23N5O4
Molecular Weight373.41 g/mol
Exact Mass373.18
IUPAC Name8-[[(2S)-2-hydroxypropyl]amino]-7-[(3-methoxyphenyl)methyl]-1,3-dimethylpurine-2,6-dione
SMILESCOc1cccc(Cn2c(NC[C@H](C)O)nc3c2c(=O)n(C)c(=O)n3C)c1
InChIInChI=1S/C18H23N5O4/c1-11(24)9-19-17-20-15-14(16(25)22(3)18(26)21(15)2)23(17)10-12-6-5-7-13(8-12)27-4/h5-8,11,24H,9-10H2,1-4H3,(H,19,20)/t11-/m0/s1
InChIKeyDGKHBCZFSOUDSM-NSHDSACASA-N
XLogP0.28
TPSA103.31 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.41
LogP ≤ 50.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

8-(2-hydroxyethylamino)-7-[(3-methoxyphenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 2962705
8-(benzylamino)-7-[(3-methoxyphenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 4034820
7-[(3-fluorophenyl)methyl]-8-[[(2R)-2-hydroxypropyl]amino]-1,3-dimethylpurine-2,6-dione
CID 1206787
7-[(2-chloro-5-methoxyphenyl)methyl]-8-[[(2R)-2-hydroxypropyl]amino]-1,3-dimethylpurine-2,6-dione
CID 7006946
1,7-dibenzyl-8-[[(2R)-2-hydroxypropyl]amino]-3-methylpurine-2,6-dione
CID 7007269
8-(2-hydroxyethylamino)-7-[(3-methoxyphenyl)methyl]-1-[(4-methoxyphenyl)methyl]-3-methylpurine-2,6-dione
CID 166527754
8-(1,3-benzodioxol-5-ylmethylamino)-7-[(3-methoxyphenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 3743959
8-(2-hydroxyethylamino)-7-[(3-methoxyphenyl)methyl]-3-methyl-1-prop-2-ynylpurine-2,6-dione
CID 166527742
7-[(2R)-2-hydroxy-3-phenoxypropyl]-8-[[(2S)-2-hydroxypropyl]amino]-1,3-dimethylpurine-2,6-dione
CID 40692720
7-[(3-bromophenyl)methyl]-8-(3-hydroxypropylamino)-1,3-dimethylpurine-2,6-dione
CID 2969988
8-(3-methoxyphenoxy)-1,3-dimethyl-7-[(3-methylphenyl)methyl]purine-2,6-dione
CID 23990904
7-[(3-chlorophenyl)methyl]-1,3-dimethyl-8-(3-propan-2-yloxypropylamino)purine-2,6-dione
CID 3660868

Frequently Asked Questions

What is the IUPAC name of 8-[[(2S)-2-hydroxypropyl]amino]-7-[(3-methoxyphenyl)methyl]-1,3-dimethylpurine-2,6-dione?
The IUPAC name of 8-[[(2S)-2-hydroxypropyl]amino]-7-[(3-methoxyphenyl)methyl]-1,3-dimethylpurine-2,6-dione (CID 7335873) is 8-[[(2S)-2-hydroxypropyl]amino]-7-[(3-methoxyphenyl)methyl]-1,3-dimethylpurine-2,6-dione.
What is the SMILES notation for 8-[[(2S)-2-hydroxypropyl]amino]-7-[(3-methoxyphenyl)methyl]-1,3-dimethylpurine-2,6-dione?
The canonical SMILES for 8-[[(2S)-2-hydroxypropyl]amino]-7-[(3-methoxyphenyl)methyl]-1,3-dimethylpurine-2,6-dione is COc1cccc(Cn2c(NC[C@H](C)O)nc3c2c(=O)n(C)c(=O)n3C)c1.
What is the InChIKey of 8-[[(2S)-2-hydroxypropyl]amino]-7-[(3-methoxyphenyl)methyl]-1,3-dimethylpurine-2,6-dione?
The InChIKey is DGKHBCZFSOUDSM-NSHDSACASA-N. The full InChI is InChI=1S/C18H23N5O4/c1-11(24)9-19-17-20-15-14(16(25)22(3)18(26)21(15)2)23(17)10-12-6-5-7-13(8-12)27-4/h5-8,11,24H,9-10H2,1-4H3,(H,19,20)/t11-/m0/s1.
What are the key properties of 8-[[(2S)-2-hydroxypropyl]amino]-7-[(3-methoxyphenyl)methyl]-1,3-dimethylpurine-2,6-dione?
8-[[(2S)-2-hydroxypropyl]amino]-7-[(3-methoxyphenyl)methyl]-1,3-dimethylpurine-2,6-dione has a molecular weight of 373.41 g/mol, XLogP of 0.28, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[(2S)-2-hydroxypropyl]amino]-7-[(3-methoxyphenyl)methyl]-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 7335873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).