7-[(3S,4S,6R)-1-[4-(1,3-dihydroisoindol-2-yl)butanoyl]-4,6-dihydroxy-4-methylazepan-3-yl]-1,3-dimethylpurine-2,6-dione

C26H34N6O5 — CID 155989805

IUPAC7-[(3S,4S,6R)-1-[4-(1,3-dihydroisoindol-2-yl)butanoyl]-4,6-dihydroxy-4-methylazepan-3-yl]-1,3-dimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(ncn2[C@H]2CN(C(=O)CCCN3Cc4ccccc4C3)C[C@H](O)C[C@]2(C)O)n(C)c1=O
InChIInChI=1S/C26H34N6O5/c1-26(37)11-19(33)14-31(21(34)9-6-10-30-12-17-7-4-5-8-18(17)13-30)15-20(26)32-16-27-23-22(32)24(35)29(3)25(36)28(23)2/h4-5,7-8,16,19-20,33,37H,6,9-15H2,1-3H3/t19-,20+,26+/m1/s1
InChIKeyZJMVOMQHNRGTPV-GOHWNWGWSA-N
MW510.60 g/mol
LogP0.12
Rot. Bonds5

About 7-[(3S,4S,6R)-1-[4-(1,3-dihydroisoindol-2-yl)butanoyl]-4,6-dihydroxy-4-methylazepan-3-yl]-1,3-dimethylpurine-2,6-dione

7-[(3S,4S,6R)-1-[4-(1,3-dihydroisoindol-2-yl)butanoyl]-4,6-dihydroxy-4-methylazepan-3-yl]-1,3-dimethylpurine-2,6-dione (PubChem CID 155989805) has the molecular formula C26H34N6O5 and a molecular weight of 510.60 g/mol. Its IUPAC name is 7-[(3S,4S,6R)-1-[4-(1,3-dihydroisoindol-2-yl)butanoyl]-4,6-dihydroxy-4-methylazepan-3-yl]-1,3-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name7-[(3S,4S,6R)-1-[4-(1,3-dihydroisoindol-2-yl)butanoyl]-4,6-dihydroxy-4-methylazepan-3-yl]-1,3-dimethylpurine-2,6-dione
PubChem CID155989805
Molecular FormulaC26H34N6O5
Molecular Weight510.60 g/mol
Exact Mass510.26
IUPAC Name7-[(3S,4S,6R)-1-[4-(1,3-dihydroisoindol-2-yl)butanoyl]-4,6-dihydroxy-4-methylazepan-3-yl]-1,3-dimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(ncn2[C@H]2CN(C(=O)CCCN3Cc4ccccc4C3)C[C@H](O)C[C@]2(C)O)n(C)c1=O
InChIInChI=1S/C26H34N6O5/c1-26(37)11-19(33)14-31(21(34)9-6-10-30-12-17-7-4-5-8-18(17)13-30)15-20(26)32-16-27-23-22(32)24(35)29(3)25(36)28(23)2/h4-5,7-8,16,19-20,33,37H,6,9-15H2,1-3H3/t19-,20+,26+/m1/s1
InChIKeyZJMVOMQHNRGTPV-GOHWNWGWSA-N
XLogP0.12
TPSA125.83 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.60
LogP ≤ 50.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 7-[(3S,4S,6R)-1-[4-(1,3-dihydroisoindol-2-yl)butanoyl]-4,6-dihydroxy-4-methylazepan-3-yl]-1,3-dimethylpurine-2,6-dione with MolForge

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Related Compounds

7-{2-[benzyl(2-hydroxyethyl)amino]ethyl}-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione
CID 646330
3-Butyl-7-cyclopentyl-1-(2-hydroxy-2-phenylethyl)purine-2,6-dione
CID 2999417
3-benzyl-1-butyl-7-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purine-2,6-dione
CID 46876162
1-benzoyl-3-butyl-7-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purine-2,6-dione
CID 46876188
7-[2-Hydroxy-3-phthalimidopropyl]guanine
CID 135679874
Theophylline, 7-(3-(dibenzylamino)-2-hydroxypropyl)-
CID 199842
1-Piperazineethanol, alpha-(1,3-dimethyl-7-xanthinylmethyl)-4-phenethyl-
CID 209502
1-Piperazineethanol, alpha-(1,3-dimethyl-7-xanthinylmethyl)-4-(p-isopropylbenzyl)-
CID 209532
7-(2-(N-(1,5-Dimethyl-5-hydroxyhexyl)phenethylamino)ethyl)theophylline
CID 3040788
1H-Purine-2,6-dione, 3,7-dihydro-7-(2,3-dihydroxypropyl)-1,3-dimethyl-8-(ethyl(phenylmethyl)amino)-
CID 3061133
7-Benzyl-8-(bis(2-HO-ethyl)amino)-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione
CID 1146988
7-{2-[(2-Hydroxy-1-methyl-2-phenylethyl)methylamino]ethyl}-1,3-dimethyl-1,3,7-trihydropurine-2,6-dione
CID 3127165

Frequently Asked Questions

What is the IUPAC name of 7-[(3S,4S,6R)-1-[4-(1,3-dihydroisoindol-2-yl)butanoyl]-4,6-dihydroxy-4-methylazepan-3-yl]-1,3-dimethylpurine-2,6-dione?
The IUPAC name of 7-[(3S,4S,6R)-1-[4-(1,3-dihydroisoindol-2-yl)butanoyl]-4,6-dihydroxy-4-methylazepan-3-yl]-1,3-dimethylpurine-2,6-dione (CID 155989805) is 7-[(3S,4S,6R)-1-[4-(1,3-dihydroisoindol-2-yl)butanoyl]-4,6-dihydroxy-4-methylazepan-3-yl]-1,3-dimethylpurine-2,6-dione.
What is the SMILES notation for 7-[(3S,4S,6R)-1-[4-(1,3-dihydroisoindol-2-yl)butanoyl]-4,6-dihydroxy-4-methylazepan-3-yl]-1,3-dimethylpurine-2,6-dione?
The canonical SMILES for 7-[(3S,4S,6R)-1-[4-(1,3-dihydroisoindol-2-yl)butanoyl]-4,6-dihydroxy-4-methylazepan-3-yl]-1,3-dimethylpurine-2,6-dione is Cn1c(=O)c2c(ncn2[C@H]2CN(C(=O)CCCN3Cc4ccccc4C3)C[C@H](O)C[C@]2(C)O)n(C)c1=O.
What is the InChIKey of 7-[(3S,4S,6R)-1-[4-(1,3-dihydroisoindol-2-yl)butanoyl]-4,6-dihydroxy-4-methylazepan-3-yl]-1,3-dimethylpurine-2,6-dione?
The InChIKey is ZJMVOMQHNRGTPV-GOHWNWGWSA-N. The full InChI is InChI=1S/C26H34N6O5/c1-26(37)11-19(33)14-31(21(34)9-6-10-30-12-17-7-4-5-8-18(17)13-30)15-20(26)32-16-27-23-22(32)24(35)29(3)25(36)28(23)2/h4-5,7-8,16,19-20,33,37H,6,9-15H2,1-3H3/t19-,20+,26+/m1/s1.
What are the key properties of 7-[(3S,4S,6R)-1-[4-(1,3-dihydroisoindol-2-yl)butanoyl]-4,6-dihydroxy-4-methylazepan-3-yl]-1,3-dimethylpurine-2,6-dione?
7-[(3S,4S,6R)-1-[4-(1,3-dihydroisoindol-2-yl)butanoyl]-4,6-dihydroxy-4-methylazepan-3-yl]-1,3-dimethylpurine-2,6-dione has a molecular weight of 510.60 g/mol, XLogP of 0.12, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3S,4S,6R)-1-[4-(1,3-dihydroisoindol-2-yl)butanoyl]-4,6-dihydroxy-4-methylazepan-3-yl]-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 155989805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).