7-[(3R,4R,6S)-1-(3H-benzimidazole-5-carbonyl)-4,6-dihydroxy-4-methylazepan-3-yl]-1,3-dimethylpurine-2,6-dione

C22H25N7O5 — CID 110162969

IUPAC7-[(3R,4R,6S)-1-(3H-benzimidazole-5-carbonyl)-4,6-dihydroxy-4-methylazepan-3-yl]-1,3-dimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(ncn2[C@@H]2CN(C(=O)c3ccc4nc[nH]c4c3)C[C@@H](O)C[C@@]2(C)O)n(C)c1=O
InChIInChI=1S/C22H25N7O5/c1-22(34)7-13(30)8-28(19(31)12-4-5-14-15(6-12)24-10-23-14)9-16(22)29-11-25-18-17(29)20(32)27(3)21(33)26(18)2/h4-6,10-11,13,16,30,34H,7-9H2,1-3H3,(H,23,24)/t13-,16+,22+/m0/s1
InChIKeyRLMCDTVNYUJJCJ-JWCWZOIMSA-N
MW467.49 g/mol
LogP-0.49
Rot. Bonds2

About 7-[(3R,4R,6S)-1-(3H-benzimidazole-5-carbonyl)-4,6-dihydroxy-4-methylazepan-3-yl]-1,3-dimethylpurine-2,6-dione

7-[(3R,4R,6S)-1-(3H-benzimidazole-5-carbonyl)-4,6-dihydroxy-4-methylazepan-3-yl]-1,3-dimethylpurine-2,6-dione (PubChem CID 110162969) has the molecular formula C22H25N7O5 and a molecular weight of 467.49 g/mol. Its IUPAC name is 7-[(3R,4R,6S)-1-(3H-benzimidazole-5-carbonyl)-4,6-dihydroxy-4-methylazepan-3-yl]-1,3-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name7-[(3R,4R,6S)-1-(3H-benzimidazole-5-carbonyl)-4,6-dihydroxy-4-methylazepan-3-yl]-1,3-dimethylpurine-2,6-dione
PubChem CID110162969
Molecular FormulaC22H25N7O5
Molecular Weight467.49 g/mol
Exact Mass467.19
IUPAC Name7-[(3R,4R,6S)-1-(3H-benzimidazole-5-carbonyl)-4,6-dihydroxy-4-methylazepan-3-yl]-1,3-dimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(ncn2[C@@H]2CN(C(=O)c3ccc4nc[nH]c4c3)C[C@@H](O)C[C@@]2(C)O)n(C)c1=O
InChIInChI=1S/C22H25N7O5/c1-22(34)7-13(30)8-28(19(31)12-4-5-14-15(6-12)24-10-23-14)9-16(22)29-11-25-18-17(29)20(32)27(3)21(33)26(18)2/h4-6,10-11,13,16,30,34H,7-9H2,1-3H3,(H,23,24)/t13-,16+,22+/m0/s1
InChIKeyRLMCDTVNYUJJCJ-JWCWZOIMSA-N
XLogP-0.49
TPSA151.27 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.49
LogP ≤ 5-0.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Related Compounds

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
7-[(3R,4R,6S)-1-(4-aminobutanoyl)-4,6-dihydroxy-4-methylazepan-3-yl]-1,3-dimethylpurine-2,6-dione;hydrochloride
CID 171687681
7-[(3R,4R)-3-hydroxy-3-methyl-1-(2-methyl-3H-benzimidazole-5-carbonyl)piperidin-4-yl]-1,3-dimethylpurine-2,6-dione
CID 110163472
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-[(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
1-[(3S,4S,6R)-4,6-dihydroxy-4-methyl-1-[2-(trifluoromethyl)-3H-benzimidazole-5-carbonyl]azepan-3-yl]-5-methylpyrimidine-2,4-dione
CID 110163050
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
3H-benzimidazol-5-yl-(3,4-dimethylpiperazin-1-yl)methanone
CID 63605111
3H-benzimidazol-5-yl-(4-methylpiperazin-1-yl)methanone
CID 18847527
7-[(3R,4R)-9-[3-(aminomethyl)benzoyl]-4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-3-yl]-1,3-dimethylpurine-2,6-dione;hydrochloride
CID 171699963
[(3R,4R)-3-(6-aminopurin-9-yl)-4-hydroxypyrrolidin-1-yl]-(3H-benzimidazol-5-yl)methanone
CID 110162785
7-[(3R,4R)-4-hydroxy-4-methyl-9-[3-[2-(methylamino)ethoxy]benzoyl]-1-oxa-9-azaspiro[5.5]undecan-3-yl]-1,3-dimethylpurine-2,6-dione;hydrochloride
CID 171688513

Frequently Asked Questions

What is the IUPAC name of 7-[(3R,4R,6S)-1-(3H-benzimidazole-5-carbonyl)-4,6-dihydroxy-4-methylazepan-3-yl]-1,3-dimethylpurine-2,6-dione?
The IUPAC name of 7-[(3R,4R,6S)-1-(3H-benzimidazole-5-carbonyl)-4,6-dihydroxy-4-methylazepan-3-yl]-1,3-dimethylpurine-2,6-dione (CID 110162969) is 7-[(3R,4R,6S)-1-(3H-benzimidazole-5-carbonyl)-4,6-dihydroxy-4-methylazepan-3-yl]-1,3-dimethylpurine-2,6-dione.
What is the SMILES notation for 7-[(3R,4R,6S)-1-(3H-benzimidazole-5-carbonyl)-4,6-dihydroxy-4-methylazepan-3-yl]-1,3-dimethylpurine-2,6-dione?
The canonical SMILES for 7-[(3R,4R,6S)-1-(3H-benzimidazole-5-carbonyl)-4,6-dihydroxy-4-methylazepan-3-yl]-1,3-dimethylpurine-2,6-dione is Cn1c(=O)c2c(ncn2[C@@H]2CN(C(=O)c3ccc4nc[nH]c4c3)C[C@@H](O)C[C@@]2(C)O)n(C)c1=O.
What is the InChIKey of 7-[(3R,4R,6S)-1-(3H-benzimidazole-5-carbonyl)-4,6-dihydroxy-4-methylazepan-3-yl]-1,3-dimethylpurine-2,6-dione?
The InChIKey is RLMCDTVNYUJJCJ-JWCWZOIMSA-N. The full InChI is InChI=1S/C22H25N7O5/c1-22(34)7-13(30)8-28(19(31)12-4-5-14-15(6-12)24-10-23-14)9-16(22)29-11-25-18-17(29)20(32)27(3)21(33)26(18)2/h4-6,10-11,13,16,30,34H,7-9H2,1-3H3,(H,23,24)/t13-,16+,22+/m0/s1.
What are the key properties of 7-[(3R,4R,6S)-1-(3H-benzimidazole-5-carbonyl)-4,6-dihydroxy-4-methylazepan-3-yl]-1,3-dimethylpurine-2,6-dione?
7-[(3R,4R,6S)-1-(3H-benzimidazole-5-carbonyl)-4,6-dihydroxy-4-methylazepan-3-yl]-1,3-dimethylpurine-2,6-dione has a molecular weight of 467.49 g/mol, XLogP of -0.49, 2 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3R,4R,6S)-1-(3H-benzimidazole-5-carbonyl)-4,6-dihydroxy-4-methylazepan-3-yl]-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 110162969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).