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

C28H36N8O3 — CID 110164018

IUPAC1-[(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
SMILESCc1nc2ccccc2n1CCCC(=O)N1CCC2(CC1)COC[C@@](C)(O)[C@H](n1cnc3c(N)ncnc31)C2
InChIInChI=1S/C28H36N8O3/c1-19-33-20-6-3-4-7-21(20)35(19)11-5-8-23(37)34-12-9-28(10-13-34)14-22(27(2,38)15-39-16-28)36-18-32-24-25(29)30-17-31-26(24)36/h3-4,6-7,17-18,22,38H,5,8-16H2,1-2H3,(H2,29,30,31)/t22-,27-/m1/s1
InChIKeyNMLMBDCWOWGLSH-AJTFRIOCSA-N
MW532.65 g/mol
LogP2.87
Rot. Bonds5

About 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

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 (PubChem CID 110164018) has the molecular formula C28H36N8O3 and a molecular weight of 532.65 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(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
PubChem CID110164018
Molecular FormulaC28H36N8O3
Molecular Weight532.65 g/mol
Exact Mass532.29
IUPAC Name1-[(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
SMILESCc1nc2ccccc2n1CCCC(=O)N1CCC2(CC1)COC[C@@](C)(O)[C@H](n1cnc3c(N)ncnc31)C2
InChIInChI=1S/C28H36N8O3/c1-19-33-20-6-3-4-7-21(20)35(19)11-5-8-23(37)34-12-9-28(10-13-34)14-22(27(2,38)15-39-16-28)36-18-32-24-25(29)30-17-31-26(24)36/h3-4,6-7,17-18,22,38H,5,8-16H2,1-2H3,(H2,29,30,31)/t22-,27-/m1/s1
InChIKeyNMLMBDCWOWGLSH-AJTFRIOCSA-N
XLogP2.87
TPSA137.21 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.65
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1nc2ccccc2n1CCCC(=O)N1CCC2(CC1)COC[C@@](C)(O)[C@H](n1cnc3c(N)ncnc31)C2.
What is the InChIKey of 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?
The InChIKey is NMLMBDCWOWGLSH-AJTFRIOCSA-N. The full InChI is InChI=1S/C28H36N8O3/c1-19-33-20-6-3-4-7-21(20)35(19)11-5-8-23(37)34-12-9-28(10-13-34)14-22(27(2,38)15-39-16-28)36-18-32-24-25(29)30-17-31-26(24)36/h3-4,6-7,17-18,22,38H,5,8-16H2,1-2H3,(H2,29,30,31)/t22-,27-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 532.65 g/mol, XLogP of 2.87, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 110164018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).