[(2S,6R)-4-benzyl-6-[6-[methyl(propan-2-yl)amino]purin-9-yl]morpholin-2-yl]methyl acetate

C23H30N6O3 — CID 46948698

IUPAC[(2S,6R)-4-benzyl-6-[6-[methyl(propan-2-yl)amino]purin-9-yl]morpholin-2-yl]methyl acetate
SMILESCC(=O)OC[C@@H]1CN(Cc2ccccc2)C[C@H](n2cnc3c(N(C)C(C)C)ncnc32)O1
InChIInChI=1S/C23H30N6O3/c1-16(2)27(4)22-21-23(25-14-24-22)29(15-26-21)20-12-28(10-18-8-6-5-7-9-18)11-19(32-20)13-31-17(3)30/h5-9,14-16,19-20H,10-13H2,1-4H3/t19-,20+/m0/s1
InChIKeyLDYXDQPUSLBGBZ-VQTJNVASSA-N
MW438.53 g/mol
LogP2.63
Rot. Bonds7

About [(2S,6R)-4-benzyl-6-[6-[methyl(propan-2-yl)amino]purin-9-yl]morpholin-2-yl]methyl acetate

[(2S,6R)-4-benzyl-6-[6-[methyl(propan-2-yl)amino]purin-9-yl]morpholin-2-yl]methyl acetate (PubChem CID 46948698) has the molecular formula C23H30N6O3 and a molecular weight of 438.53 g/mol. Its IUPAC name is [(2S,6R)-4-benzyl-6-[6-[methyl(propan-2-yl)amino]purin-9-yl]morpholin-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2S,6R)-4-benzyl-6-[6-[methyl(propan-2-yl)amino]purin-9-yl]morpholin-2-yl]methyl acetate
PubChem CID46948698
Molecular FormulaC23H30N6O3
Molecular Weight438.53 g/mol
Exact Mass438.24
IUPAC Name[(2S,6R)-4-benzyl-6-[6-[methyl(propan-2-yl)amino]purin-9-yl]morpholin-2-yl]methyl acetate
SMILESCC(=O)OC[C@@H]1CN(Cc2ccccc2)C[C@H](n2cnc3c(N(C)C(C)C)ncnc32)O1
InChIInChI=1S/C23H30N6O3/c1-16(2)27(4)22-21-23(25-14-24-22)29(15-26-21)20-12-28(10-18-8-6-5-7-9-18)11-19(32-20)13-31-17(3)30/h5-9,14-16,19-20H,10-13H2,1-4H3/t19-,20+/m0/s1
InChIKeyLDYXDQPUSLBGBZ-VQTJNVASSA-N
XLogP2.63
TPSA85.61 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.53
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze [(2S,6R)-4-benzyl-6-[6-[methyl(propan-2-yl)amino]purin-9-yl]morpholin-2-yl]methyl acetate with MolForge

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Related Compounds

[(2S,6R)-4-benzyl-6-[6-[2-(dimethylamino)ethylamino]purin-9-yl]morpholin-2-yl]methanol
CID 46942807
[(2S,5R)-5-[6-(dibenzoylamino)purin-9-yl]oxolan-2-yl]methyl benzoate
CID 71130637
N-[9-[(2R,6S)-6-[[chloro(dimethylamino)phosphanyl]oxymethyl]-4-tritylmorpholin-2-yl]purin-6-yl]acetamide
CID 166591212
[(2S,5R)-5-(6-isocyanatopurin-9-yl)oxolan-2-yl]methyl acetate
CID 155062707
tert-butyl N-[9-[5-(aminomethyl)oxolan-2-yl]purin-6-yl]-N-benzylcarbamate;ethane;propane-2,2-diol
CID 142470444
[(2S,4S,5R)-5-(5-amino-7-benzyl-2,6,7,9,11-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,8,10-pentaen-2-yl)-4-methyloxolan-2-yl]methyl acetate
CID 142266647
2-[(2S,3S,4S,5S)-2-(acetyloxymethyl)-5-(9-benzylpurin-6-yl)-4-(carboxymethyl)oxolan-3-yl]acetic acid
CID 175356782
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-[6-(diethylamino)purin-9-yl]oxolan-2-yl]methyl acetate
CID 11730055
[(2R,3R,4S,5R,6R)-3,4-diacetyloxy-6-[(2R,3S,4R,5R)-5-[6-(dibenzoylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-5-phenylmethoxyoxan-2-yl]methyl acetate
CID 11967312
N-[9-[(2R,6S)-6-(hydroxymethyl)-4-tritylmorpholin-2-yl]purin-6-yl]acetamide
CID 166591210
[(2S,6R)-6-(6-pyrrolidin-1-ylpurin-9-yl)-4-[(3,4,5-trimethoxyphenyl)methyl]morpholin-2-yl]methanol
CID 46943152
[(2S,5R)-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl acetate
CID 135565968

Frequently Asked Questions

What is the IUPAC name of [(2S,6R)-4-benzyl-6-[6-[methyl(propan-2-yl)amino]purin-9-yl]morpholin-2-yl]methyl acetate?
The IUPAC name of [(2S,6R)-4-benzyl-6-[6-[methyl(propan-2-yl)amino]purin-9-yl]morpholin-2-yl]methyl acetate (CID 46948698) is [(2S,6R)-4-benzyl-6-[6-[methyl(propan-2-yl)amino]purin-9-yl]morpholin-2-yl]methyl acetate.
What is the SMILES notation for [(2S,6R)-4-benzyl-6-[6-[methyl(propan-2-yl)amino]purin-9-yl]morpholin-2-yl]methyl acetate?
The canonical SMILES for [(2S,6R)-4-benzyl-6-[6-[methyl(propan-2-yl)amino]purin-9-yl]morpholin-2-yl]methyl acetate is CC(=O)OC[C@@H]1CN(Cc2ccccc2)C[C@H](n2cnc3c(N(C)C(C)C)ncnc32)O1.
What is the InChIKey of [(2S,6R)-4-benzyl-6-[6-[methyl(propan-2-yl)amino]purin-9-yl]morpholin-2-yl]methyl acetate?
The InChIKey is LDYXDQPUSLBGBZ-VQTJNVASSA-N. The full InChI is InChI=1S/C23H30N6O3/c1-16(2)27(4)22-21-23(25-14-24-22)29(15-26-21)20-12-28(10-18-8-6-5-7-9-18)11-19(32-20)13-31-17(3)30/h5-9,14-16,19-20H,10-13H2,1-4H3/t19-,20+/m0/s1.
What are the key properties of [(2S,6R)-4-benzyl-6-[6-[methyl(propan-2-yl)amino]purin-9-yl]morpholin-2-yl]methyl acetate?
[(2S,6R)-4-benzyl-6-[6-[methyl(propan-2-yl)amino]purin-9-yl]morpholin-2-yl]methyl acetate has a molecular weight of 438.53 g/mol, XLogP of 2.63, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,6R)-4-benzyl-6-[6-[methyl(propan-2-yl)amino]purin-9-yl]morpholin-2-yl]methyl acetate is sourced from PubChem (CID 46948698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).