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

C27H34N8O3 — CID 110162961

IUPAC1-[(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
SMILESCCCc1nc2ccccc2n1CC(=O)N1CCC2(CC1)C[C@@](C)(O)[C@H](n1cnc3c(N)ncnc31)CO2
InChIInChI=1S/C27H34N8O3/c1-3-6-21-32-18-7-4-5-8-19(18)34(21)13-22(36)33-11-9-27(10-12-33)15-26(2,37)20(14-38-27)35-17-31-23-24(28)29-16-30-25(23)35/h4-5,7-8,16-17,20,37H,3,6,9-15H2,1-2H3,(H2,28,29,30)/t20-,26-/m1/s1
InChIKeyATDLXKFMVKTJBS-FQRUVTKNSA-N
MW518.62 g/mol
LogP2.48
Rot. Bonds5

About 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

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 (PubChem CID 110162961) has the molecular formula C27H34N8O3 and a molecular weight of 518.62 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(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
PubChem CID110162961
Molecular FormulaC27H34N8O3
Molecular Weight518.62 g/mol
Exact Mass518.28
IUPAC Name1-[(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
SMILESCCCc1nc2ccccc2n1CC(=O)N1CCC2(CC1)C[C@@](C)(O)[C@H](n1cnc3c(N)ncnc31)CO2
InChIInChI=1S/C27H34N8O3/c1-3-6-21-32-18-7-4-5-8-19(18)34(21)13-22(36)33-11-9-27(10-12-33)15-26(2,37)20(14-38-27)35-17-31-23-24(28)29-16-30-25(23)35/h4-5,7-8,16-17,20,37H,3,6,9-15H2,1-2H3,(H2,28,29,30)/t20-,26-/m1/s1
InChIKeyATDLXKFMVKTJBS-FQRUVTKNSA-N
XLogP2.48
TPSA137.21 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.62
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

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Related Compounds

1-[(3R,4R)-3-(2,6-diaminopurin-9-yl)-4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-4-(1-methylbenzimidazol-2-yl)butan-1-one
CID 110163539
1-[(3R,4S)-4-(2,6-diaminopurin-9-yl)-3-hydroxy-3-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-4-(1-ethylbenzimidazol-2-yl)butan-1-one
CID 110163271
1-[(3R,4R)-3-(6-aminopurin-9-yl)-4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-[(6-methyl-1H-benzimidazol-2-yl)methoxy]ethanone
CID 110162956
[(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
(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
(3S,4S)-3-(6-aminopurin-9-yl)-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-ol;dihydrochloride
CID 171687463
1-[(10S,11R)-11-(6-aminopurin-9-yl)-10-hydroxy-10-methyl-8-oxa-3-azaspiro[5.6]dodecan-3-yl]-4-(2-methylbenzimidazol-1-yl)butan-1-one
CID 110164018
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
1-morpholin-4-yl-2-(2-propylbenzimidazol-1-yl)ethanone
CID 115569311
[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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCc1nc2ccccc2n1CC(=O)N1CCC2(CC1)C[C@@](C)(O)[C@H](n1cnc3c(N)ncnc31)CO2.
What is the InChIKey of 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?
The InChIKey is ATDLXKFMVKTJBS-FQRUVTKNSA-N. The full InChI is InChI=1S/C27H34N8O3/c1-3-6-21-32-18-7-4-5-8-19(18)34(21)13-22(36)33-11-9-27(10-12-33)15-26(2,37)20(14-38-27)35-17-31-23-24(28)29-16-30-25(23)35/h4-5,7-8,16-17,20,37H,3,6,9-15H2,1-2H3,(H2,28,29,30)/t20-,26-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 518.62 g/mol, XLogP of 2.48, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 110162961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).