7-[(3R,4R,6S)-4,6-dihydroxy-4-methyl-1-[4-(2-propan-2-ylbenzimidazol-1-yl)butanoyl]azepan-3-yl]-1,3-dimethylpurine-2,6-dione

C28H37N7O5 — CID 110162975

IUPAC7-[(3R,4R,6S)-4,6-dihydroxy-4-methyl-1-[4-(2-propan-2-ylbenzimidazol-1-yl)butanoyl]azepan-3-yl]-1,3-dimethylpurine-2,6-dione
SMILESCC(C)c1nc2ccccc2n1CCCC(=O)N1C[C@@H](O)C[C@@](C)(O)[C@H](n2cnc3c2c(=O)n(C)c(=O)n3C)C1
InChIInChI=1S/C28H37N7O5/c1-17(2)24-30-19-9-6-7-10-20(19)34(24)12-8-11-22(37)33-14-18(36)13-28(3,40)21(15-33)35-16-29-25-23(35)26(38)32(5)27(39)31(25)4/h6-7,9-10,16-18,21,36,40H,8,11-15H2,1-5H3/t18-,21+,28+/m0/s1
InChIKeyCYJIOKXPXDUIGG-ZRUQVRLOSA-N
MW551.65 g/mol
LogP1.27
Rot. Bonds6

About 7-[(3R,4R,6S)-4,6-dihydroxy-4-methyl-1-[4-(2-propan-2-ylbenzimidazol-1-yl)butanoyl]azepan-3-yl]-1,3-dimethylpurine-2,6-dione

7-[(3R,4R,6S)-4,6-dihydroxy-4-methyl-1-[4-(2-propan-2-ylbenzimidazol-1-yl)butanoyl]azepan-3-yl]-1,3-dimethylpurine-2,6-dione (PubChem CID 110162975) has the molecular formula C28H37N7O5 and a molecular weight of 551.65 g/mol. Its IUPAC name is 7-[(3R,4R,6S)-4,6-dihydroxy-4-methyl-1-[4-(2-propan-2-ylbenzimidazol-1-yl)butanoyl]azepan-3-yl]-1,3-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name7-[(3R,4R,6S)-4,6-dihydroxy-4-methyl-1-[4-(2-propan-2-ylbenzimidazol-1-yl)butanoyl]azepan-3-yl]-1,3-dimethylpurine-2,6-dione
PubChem CID110162975
Molecular FormulaC28H37N7O5
Molecular Weight551.65 g/mol
Exact Mass551.29
IUPAC Name7-[(3R,4R,6S)-4,6-dihydroxy-4-methyl-1-[4-(2-propan-2-ylbenzimidazol-1-yl)butanoyl]azepan-3-yl]-1,3-dimethylpurine-2,6-dione
SMILESCC(C)c1nc2ccccc2n1CCCC(=O)N1C[C@@H](O)C[C@@](C)(O)[C@H](n2cnc3c2c(=O)n(C)c(=O)n3C)C1
InChIInChI=1S/C28H37N7O5/c1-17(2)24-30-19-9-6-7-10-20(19)34(24)12-8-11-22(37)33-14-18(36)13-28(3,40)21(15-33)35-16-29-25-23(35)26(38)32(5)27(39)31(25)4/h6-7,9-10,16-18,21,36,40H,8,11-15H2,1-5H3/t18-,21+,28+/m0/s1
InChIKeyCYJIOKXPXDUIGG-ZRUQVRLOSA-N
XLogP1.27
TPSA140.41 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.65
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 7-[(3R,4R,6S)-4,6-dihydroxy-4-methyl-1-[4-(2-propan-2-ylbenzimidazol-1-yl)butanoyl]azepan-3-yl]-1,3-dimethylpurine-2,6-dione with MolForge

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Related Compounds

7-[(3S,4S,6R)-4,6-dihydroxy-4-methyl-1-[3-(2-methylbenzimidazol-1-yl)propanoyl]azepan-3-yl]-1,3-dimethylpurine-2,6-dione
CID 155989804
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
1-[(3S,4S,6R)-4,6-dihydroxy-4-methyl-1-[4-(2-propan-2-ylbenzimidazol-1-yl)butanoyl]azepan-3-yl]-5-methylpyrimidine-2,4-dione
CID 110163048
7-[(3R,4R,6S)-1-(4-aminobutanoyl)-4,6-dihydroxy-4-methylazepan-3-yl]-1,3-dimethylpurine-2,6-dione;hydrochloride
CID 171687681
7-[(3S,4S)-1-[4-(1-ethylbenzimidazol-2-yl)butanoyl]-4-hydroxy-4-methylpiperidin-3-yl]-1,3-dimethylpurine-2,6-dione
CID 110163486
7-[(3R,4R)-3-hydroxy-3-methyl-1-[3-(2-methylbenzimidazol-1-yl)propanoyl]piperidin-4-yl]-1,3-dimethylpurine-2,6-dione
CID 110163470
7-[(3R,4R,6S)-1-(3H-benzimidazole-5-carbonyl)-4,6-dihydroxy-4-methylazepan-3-yl]-1,3-dimethylpurine-2,6-dione
CID 110162969
N-[(5S)-5-amino-6-[(3S,4S,6R)-3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-4,6-dihydroxy-4-methylazepan-1-yl]-6-oxohexyl]acetamide;hydrochloride
CID 171699961
7-[(3S,4S,6R)-4,6-dihydroxy-4-methyl-1-[2-[(6-methyl-1H-benzimidazol-2-yl)methoxy]acetyl]azepan-3-yl]-1,3-dimethylpurine-2,6-dione
CID 110162936
7-[(3R,4R,6R)-1-[3-(6-chloro-1H-benzimidazol-2-yl)propanoyl]-3,6-dihydroxy-3-methylazepan-4-yl]-1,3-dimethylpurine-2,6-dione
CID 110160554
1-[(3S,4S,6R)-1-[3-(1-ethylbenzimidazol-2-yl)propanoyl]-4,6-dihydroxy-4-methylazepan-3-yl]-5-methylpyrimidine-2,4-dione
CID 110163054
1-[(3S,4S,6R)-1-[3-(benzimidazol-1-yl)propanoyl]-4,6-dihydroxy-4-methylazepan-3-yl]-5-methylpyrimidine-2,4-dione
CID 110163042

Frequently Asked Questions

What is the IUPAC name of 7-[(3R,4R,6S)-4,6-dihydroxy-4-methyl-1-[4-(2-propan-2-ylbenzimidazol-1-yl)butanoyl]azepan-3-yl]-1,3-dimethylpurine-2,6-dione?
The IUPAC name of 7-[(3R,4R,6S)-4,6-dihydroxy-4-methyl-1-[4-(2-propan-2-ylbenzimidazol-1-yl)butanoyl]azepan-3-yl]-1,3-dimethylpurine-2,6-dione (CID 110162975) is 7-[(3R,4R,6S)-4,6-dihydroxy-4-methyl-1-[4-(2-propan-2-ylbenzimidazol-1-yl)butanoyl]azepan-3-yl]-1,3-dimethylpurine-2,6-dione.
What is the SMILES notation for 7-[(3R,4R,6S)-4,6-dihydroxy-4-methyl-1-[4-(2-propan-2-ylbenzimidazol-1-yl)butanoyl]azepan-3-yl]-1,3-dimethylpurine-2,6-dione?
The canonical SMILES for 7-[(3R,4R,6S)-4,6-dihydroxy-4-methyl-1-[4-(2-propan-2-ylbenzimidazol-1-yl)butanoyl]azepan-3-yl]-1,3-dimethylpurine-2,6-dione is CC(C)c1nc2ccccc2n1CCCC(=O)N1C[C@@H](O)C[C@@](C)(O)[C@H](n2cnc3c2c(=O)n(C)c(=O)n3C)C1.
What is the InChIKey of 7-[(3R,4R,6S)-4,6-dihydroxy-4-methyl-1-[4-(2-propan-2-ylbenzimidazol-1-yl)butanoyl]azepan-3-yl]-1,3-dimethylpurine-2,6-dione?
The InChIKey is CYJIOKXPXDUIGG-ZRUQVRLOSA-N. The full InChI is InChI=1S/C28H37N7O5/c1-17(2)24-30-19-9-6-7-10-20(19)34(24)12-8-11-22(37)33-14-18(36)13-28(3,40)21(15-33)35-16-29-25-23(35)26(38)32(5)27(39)31(25)4/h6-7,9-10,16-18,21,36,40H,8,11-15H2,1-5H3/t18-,21+,28+/m0/s1.
What are the key properties of 7-[(3R,4R,6S)-4,6-dihydroxy-4-methyl-1-[4-(2-propan-2-ylbenzimidazol-1-yl)butanoyl]azepan-3-yl]-1,3-dimethylpurine-2,6-dione?
7-[(3R,4R,6S)-4,6-dihydroxy-4-methyl-1-[4-(2-propan-2-ylbenzimidazol-1-yl)butanoyl]azepan-3-yl]-1,3-dimethylpurine-2,6-dione has a molecular weight of 551.65 g/mol, XLogP of 1.27, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3R,4R,6S)-4,6-dihydroxy-4-methyl-1-[4-(2-propan-2-ylbenzimidazol-1-yl)butanoyl]azepan-3-yl]-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 110162975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).