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

C25H31N7O5 — CID 155989804

IUPAC7-[(3S,4S,6R)-4,6-dihydroxy-4-methyl-1-[3-(2-methylbenzimidazol-1-yl)propanoyl]azepan-3-yl]-1,3-dimethylpurine-2,6-dione
SMILESCc1nc2ccccc2n1CCC(=O)N1C[C@H](O)C[C@](C)(O)[C@@H](n2cnc3c2c(=O)n(C)c(=O)n3C)C1
InChIInChI=1S/C25H31N7O5/c1-15-27-17-7-5-6-8-18(17)31(15)10-9-20(34)30-12-16(33)11-25(2,37)19(13-30)32-14-26-22-21(32)23(35)29(4)24(36)28(22)3/h5-8,14,16,19,33,37H,9-13H2,1-4H3/t16-,19+,25+/m1/s1
InChIKeyNEJOEYXJDQHZDU-GSQWSPMESA-N
MW509.57 g/mol
LogP0.07
Rot. Bonds4

About 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

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 (PubChem CID 155989804) has the molecular formula C25H31N7O5 and a molecular weight of 509.57 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name7-[(3S,4S,6R)-4,6-dihydroxy-4-methyl-1-[3-(2-methylbenzimidazol-1-yl)propanoyl]azepan-3-yl]-1,3-dimethylpurine-2,6-dione
PubChem CID155989804
Molecular FormulaC25H31N7O5
Molecular Weight509.57 g/mol
Exact Mass509.24
IUPAC Name7-[(3S,4S,6R)-4,6-dihydroxy-4-methyl-1-[3-(2-methylbenzimidazol-1-yl)propanoyl]azepan-3-yl]-1,3-dimethylpurine-2,6-dione
SMILESCc1nc2ccccc2n1CCC(=O)N1C[C@H](O)C[C@](C)(O)[C@@H](n2cnc3c2c(=O)n(C)c(=O)n3C)C1
InChIInChI=1S/C25H31N7O5/c1-15-27-17-7-5-6-8-18(17)31(15)10-9-20(34)30-12-16(33)11-25(2,37)19(13-30)32-14-26-22-21(32)23(35)29(4)24(36)28(22)3/h5-8,14,16,19,33,37H,9-13H2,1-4H3/t16-,19+,25+/m1/s1
InChIKeyNEJOEYXJDQHZDU-GSQWSPMESA-N
XLogP0.07
TPSA140.41 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.57
LogP ≤ 50.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1nc2ccccc2n1CCC(=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-[(3S,4S,6R)-4,6-dihydroxy-4-methyl-1-[3-(2-methylbenzimidazol-1-yl)propanoyl]azepan-3-yl]-1,3-dimethylpurine-2,6-dione?
The InChIKey is NEJOEYXJDQHZDU-GSQWSPMESA-N. The full InChI is InChI=1S/C25H31N7O5/c1-15-27-17-7-5-6-8-18(17)31(15)10-9-20(34)30-12-16(33)11-25(2,37)19(13-30)32-14-26-22-21(32)23(35)29(4)24(36)28(22)3/h5-8,14,16,19,33,37H,9-13H2,1-4H3/t16-,19+,25+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 509.57 g/mol, XLogP of 0.07, 4 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 155989804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).