[(3R,4R)-3-(6-aminopurin-9-yl)-4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(2-methyl-3H-benzimidazol-5-yl)methanone

C24H28N8O3 — CID 110162967

IUPAC[(3R,4R)-3-(6-aminopurin-9-yl)-4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(2-methyl-3H-benzimidazol-5-yl)methanone
SMILESCc1nc2ccc(C(=O)N3CCC4(CC3)C[C@@](C)(O)[C@H](n3cnc5c(N)ncnc53)CO4)cc2[nH]1
InChIInChI=1S/C24H28N8O3/c1-14-29-16-4-3-15(9-17(16)30-14)22(33)31-7-5-24(6-8-31)11-23(2,34)18(10-35-24)32-13-28-19-20(25)26-12-27-21(19)32/h3-4,9,12-13,18,34H,5-8,10-11H2,1-2H3,(H,29,30)(H2,25,26,27)/t18-,23-/m1/s1
InChIKeyWOUZQLOPCNASQK-WZONZLPQSA-N
MW476.54 g/mol
LogP1.98
Rot. Bonds2

About [(3R,4R)-3-(6-aminopurin-9-yl)-4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(2-methyl-3H-benzimidazol-5-yl)methanone

[(3R,4R)-3-(6-aminopurin-9-yl)-4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(2-methyl-3H-benzimidazol-5-yl)methanone (PubChem CID 110162967) has the molecular formula C24H28N8O3 and a molecular weight of 476.54 g/mol. Its IUPAC name is [(3R,4R)-3-(6-aminopurin-9-yl)-4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(2-methyl-3H-benzimidazol-5-yl)methanone.

Molecular Properties

Compound Name[(3R,4R)-3-(6-aminopurin-9-yl)-4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(2-methyl-3H-benzimidazol-5-yl)methanone
PubChem CID110162967
Molecular FormulaC24H28N8O3
Molecular Weight476.54 g/mol
Exact Mass476.23
IUPAC Name[(3R,4R)-3-(6-aminopurin-9-yl)-4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(2-methyl-3H-benzimidazol-5-yl)methanone
SMILESCc1nc2ccc(C(=O)N3CCC4(CC3)C[C@@](C)(O)[C@H](n3cnc5c(N)ncnc53)CO4)cc2[nH]1
InChIInChI=1S/C24H28N8O3/c1-14-29-16-4-3-15(9-17(16)30-14)22(33)31-7-5-24(6-8-31)11-23(2,34)18(10-35-24)32-13-28-19-20(25)26-12-27-21(19)32/h3-4,9,12-13,18,34H,5-8,10-11H2,1-2H3,(H,29,30)(H2,25,26,27)/t18-,23-/m1/s1
InChIKeyWOUZQLOPCNASQK-WZONZLPQSA-N
XLogP1.98
TPSA148.07 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.54
LogP ≤ 51.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze [(3R,4R)-3-(6-aminopurin-9-yl)-4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(2-methyl-3H-benzimidazol-5-yl)methanone with MolForge

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Related Compounds

[(3R,4S)-4-(2,6-diaminopurin-9-yl)-3-hydroxy-3-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(2-methyl-3H-benzimidazol-5-yl)methanone
CID 155989811
1-[(3R,4R)-3-(6-aminopurin-9-yl)-4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-3-(6-chloro-1H-benzimidazol-2-yl)propan-1-one
CID 110162959
[3-(2-aminoethoxy)phenyl]-[(3S,4S)-3-(2,6-diaminopurin-9-yl)-4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone
CID 110154167
[3-(3-aminopropoxy)phenyl]-[(3S,4S)-3-(2,6-diaminopurin-9-yl)-4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone
CID 110158267
1-[(3R,4R)-3-(6-aminopurin-9-yl)-4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-(2-propylbenzimidazol-1-yl)ethanone
CID 110162961
(2R)-2,6-diamino-1-[(3S,4S)-3-(6-aminopurin-9-yl)-4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]hexan-1-one
CID 110154151
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
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
2-[2-[(3R,4S)-4-(6-aminopurin-9-yl)-3-hydroxy-3-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-oxoethoxy]acetic acid
CID 110158230
5-[(3R,4S)-4-(6-aminopurin-9-yl)-3-hydroxy-3-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-5-oxopentanoic acid
CID 110158219
ethane;(2-methyl-3H-benzimidazol-5-yl)-(4-methylpiperazin-1-yl)methanone
CID 144710536
[(3R,4R)-3-(6-aminopurin-9-yl)-4-hydroxypyrrolidin-1-yl]-(3H-benzimidazol-5-yl)methanone
CID 110162785

Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-3-(6-aminopurin-9-yl)-4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(2-methyl-3H-benzimidazol-5-yl)methanone?
The IUPAC name of [(3R,4R)-3-(6-aminopurin-9-yl)-4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(2-methyl-3H-benzimidazol-5-yl)methanone (CID 110162967) is [(3R,4R)-3-(6-aminopurin-9-yl)-4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(2-methyl-3H-benzimidazol-5-yl)methanone.
What is the SMILES notation for [(3R,4R)-3-(6-aminopurin-9-yl)-4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(2-methyl-3H-benzimidazol-5-yl)methanone?
The canonical SMILES for [(3R,4R)-3-(6-aminopurin-9-yl)-4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(2-methyl-3H-benzimidazol-5-yl)methanone is Cc1nc2ccc(C(=O)N3CCC4(CC3)C[C@@](C)(O)[C@H](n3cnc5c(N)ncnc53)CO4)cc2[nH]1.
What is the InChIKey of [(3R,4R)-3-(6-aminopurin-9-yl)-4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(2-methyl-3H-benzimidazol-5-yl)methanone?
The InChIKey is WOUZQLOPCNASQK-WZONZLPQSA-N. The full InChI is InChI=1S/C24H28N8O3/c1-14-29-16-4-3-15(9-17(16)30-14)22(33)31-7-5-24(6-8-31)11-23(2,34)18(10-35-24)32-13-28-19-20(25)26-12-27-21(19)32/h3-4,9,12-13,18,34H,5-8,10-11H2,1-2H3,(H,29,30)(H2,25,26,27)/t18-,23-/m1/s1.
What are the key properties of [(3R,4R)-3-(6-aminopurin-9-yl)-4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(2-methyl-3H-benzimidazol-5-yl)methanone?
[(3R,4R)-3-(6-aminopurin-9-yl)-4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(2-methyl-3H-benzimidazol-5-yl)methanone has a molecular weight of 476.54 g/mol, XLogP of 1.98, 2 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-3-(6-aminopurin-9-yl)-4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(2-methyl-3H-benzimidazol-5-yl)methanone is sourced from PubChem (CID 110162967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).