[(2S,6R)-4-benzyl-6-[6-[(3,4,5-trimethoxyphenyl)methylamino]purin-9-yl]morpholin-2-yl]methyl acetate

C29H34N6O6 — CID 46944183

IUPAC[(2S,6R)-4-benzyl-6-[6-[(3,4,5-trimethoxyphenyl)methylamino]purin-9-yl]morpholin-2-yl]methyl acetate
SMILESCOc1cc(CNc2ncnc3c2ncn3[C@H]2CN(Cc3ccccc3)C[C@@H](COC(C)=O)O2)cc(OC)c1OC
InChIInChI=1S/C29H34N6O6/c1-19(36)40-16-22-14-34(13-20-8-6-5-7-9-20)15-25(41-22)35-18-33-26-28(31-17-32-29(26)35)30-12-21-10-23(37-2)27(39-4)24(11-21)38-3/h5-11,17-18,22,25H,12-16H2,1-4H3,(H,30,31,32)/t22-,25+/m0/s1
InChIKeyOCHXELKETALNIV-WIOPSUGQSA-N
MW562.63 g/mol
LogP3.43
Rot. Bonds11

About [(2S,6R)-4-benzyl-6-[6-[(3,4,5-trimethoxyphenyl)methylamino]purin-9-yl]morpholin-2-yl]methyl acetate

[(2S,6R)-4-benzyl-6-[6-[(3,4,5-trimethoxyphenyl)methylamino]purin-9-yl]morpholin-2-yl]methyl acetate (PubChem CID 46944183) has the molecular formula C29H34N6O6 and a molecular weight of 562.63 g/mol. Its IUPAC name is [(2S,6R)-4-benzyl-6-[6-[(3,4,5-trimethoxyphenyl)methylamino]purin-9-yl]morpholin-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2S,6R)-4-benzyl-6-[6-[(3,4,5-trimethoxyphenyl)methylamino]purin-9-yl]morpholin-2-yl]methyl acetate
PubChem CID46944183
Molecular FormulaC29H34N6O6
Molecular Weight562.63 g/mol
Exact Mass562.25
IUPAC Name[(2S,6R)-4-benzyl-6-[6-[(3,4,5-trimethoxyphenyl)methylamino]purin-9-yl]morpholin-2-yl]methyl acetate
SMILESCOc1cc(CNc2ncnc3c2ncn3[C@H]2CN(Cc3ccccc3)C[C@@H](COC(C)=O)O2)cc(OC)c1OC
InChIInChI=1S/C29H34N6O6/c1-19(36)40-16-22-14-34(13-20-8-6-5-7-9-20)15-25(41-22)35-18-33-26-28(31-17-32-29(26)35)30-12-21-10-23(37-2)27(39-4)24(11-21)38-3/h5-11,17-18,22,25H,12-16H2,1-4H3,(H,30,31,32)/t22-,25+/m0/s1
InChIKeyOCHXELKETALNIV-WIOPSUGQSA-N
XLogP3.43
TPSA122.09 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.63
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of [(2S,6R)-4-benzyl-6-[6-[(3,4,5-trimethoxyphenyl)methylamino]purin-9-yl]morpholin-2-yl]methyl acetate?
The IUPAC name of [(2S,6R)-4-benzyl-6-[6-[(3,4,5-trimethoxyphenyl)methylamino]purin-9-yl]morpholin-2-yl]methyl acetate (CID 46944183) is [(2S,6R)-4-benzyl-6-[6-[(3,4,5-trimethoxyphenyl)methylamino]purin-9-yl]morpholin-2-yl]methyl acetate.
What is the SMILES notation for [(2S,6R)-4-benzyl-6-[6-[(3,4,5-trimethoxyphenyl)methylamino]purin-9-yl]morpholin-2-yl]methyl acetate?
The canonical SMILES for [(2S,6R)-4-benzyl-6-[6-[(3,4,5-trimethoxyphenyl)methylamino]purin-9-yl]morpholin-2-yl]methyl acetate is COc1cc(CNc2ncnc3c2ncn3[C@H]2CN(Cc3ccccc3)C[C@@H](COC(C)=O)O2)cc(OC)c1OC.
What is the InChIKey of [(2S,6R)-4-benzyl-6-[6-[(3,4,5-trimethoxyphenyl)methylamino]purin-9-yl]morpholin-2-yl]methyl acetate?
The InChIKey is OCHXELKETALNIV-WIOPSUGQSA-N. The full InChI is InChI=1S/C29H34N6O6/c1-19(36)40-16-22-14-34(13-20-8-6-5-7-9-20)15-25(41-22)35-18-33-26-28(31-17-32-29(26)35)30-12-21-10-23(37-2)27(39-4)24(11-21)38-3/h5-11,17-18,22,25H,12-16H2,1-4H3,(H,30,31,32)/t22-,25+/m0/s1.
What are the key properties of [(2S,6R)-4-benzyl-6-[6-[(3,4,5-trimethoxyphenyl)methylamino]purin-9-yl]morpholin-2-yl]methyl acetate?
[(2S,6R)-4-benzyl-6-[6-[(3,4,5-trimethoxyphenyl)methylamino]purin-9-yl]morpholin-2-yl]methyl acetate has a molecular weight of 562.63 g/mol, XLogP of 3.43, 11 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,6R)-4-benzyl-6-[6-[(3,4,5-trimethoxyphenyl)methylamino]purin-9-yl]morpholin-2-yl]methyl acetate is sourced from PubChem (CID 46944183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).