[(2S,6R)-6-(6-pyrrolidin-1-ylpurin-9-yl)-4-[(3,4,5-trimethoxyphenyl)methyl]morpholin-2-yl]methanol

C24H32N6O5 — CID 46943152

IUPAC[(2S,6R)-6-(6-pyrrolidin-1-ylpurin-9-yl)-4-[(3,4,5-trimethoxyphenyl)methyl]morpholin-2-yl]methanol
SMILESCOc1cc(CN2C[C@@H](CO)O[C@@H](n3cnc4c(N5CCCC5)ncnc43)C2)cc(OC)c1OC
InChIInChI=1S/C24H32N6O5/c1-32-18-8-16(9-19(33-2)22(18)34-3)10-28-11-17(13-31)35-20(12-28)30-15-27-21-23(25-14-26-24(21)30)29-6-4-5-7-29/h8-9,14-15,17,20,31H,4-7,10-13H2,1-3H3/t17-,20+/m0/s1
InChIKeyCFKSDXRJCJTWCJ-FXAWDEMLSA-N
MW484.56 g/mol
LogP1.84
Rot. Bonds8

About [(2S,6R)-6-(6-pyrrolidin-1-ylpurin-9-yl)-4-[(3,4,5-trimethoxyphenyl)methyl]morpholin-2-yl]methanol

[(2S,6R)-6-(6-pyrrolidin-1-ylpurin-9-yl)-4-[(3,4,5-trimethoxyphenyl)methyl]morpholin-2-yl]methanol (PubChem CID 46943152) has the molecular formula C24H32N6O5 and a molecular weight of 484.56 g/mol. Its IUPAC name is [(2S,6R)-6-(6-pyrrolidin-1-ylpurin-9-yl)-4-[(3,4,5-trimethoxyphenyl)methyl]morpholin-2-yl]methanol.

Molecular Properties

Compound Name[(2S,6R)-6-(6-pyrrolidin-1-ylpurin-9-yl)-4-[(3,4,5-trimethoxyphenyl)methyl]morpholin-2-yl]methanol
PubChem CID46943152
Molecular FormulaC24H32N6O5
Molecular Weight484.56 g/mol
Exact Mass484.24
IUPAC Name[(2S,6R)-6-(6-pyrrolidin-1-ylpurin-9-yl)-4-[(3,4,5-trimethoxyphenyl)methyl]morpholin-2-yl]methanol
SMILESCOc1cc(CN2C[C@@H](CO)O[C@@H](n3cnc4c(N5CCCC5)ncnc43)C2)cc(OC)c1OC
InChIInChI=1S/C24H32N6O5/c1-32-18-8-16(9-19(33-2)22(18)34-3)10-28-11-17(13-31)35-20(12-28)30-15-27-21-23(25-14-26-24(21)30)29-6-4-5-7-29/h8-9,14-15,17,20,31H,4-7,10-13H2,1-3H3/t17-,20+/m0/s1
InChIKeyCFKSDXRJCJTWCJ-FXAWDEMLSA-N
XLogP1.84
TPSA107.23 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.56
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze [(2S,6R)-6-(6-pyrrolidin-1-ylpurin-9-yl)-4-[(3,4,5-trimethoxyphenyl)methyl]morpholin-2-yl]methanol with MolForge

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Related Compounds

9-butyl-8-(3,4,5-trimethoxybenzyl)-9H-purin-6-amine
CID 448965
Cgs 24012
CID 10391971
N6-methoxy-2-[(4-methoxyphenyl)ethynyl]adenosine
CID 10320311
(2R,3R,4S,5R)-2-[6-amino-2-[(2E)-2-[[3,4-bis(phenylmethoxy)phenyl]methylidene]hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 155535230
6-chloro-9-(3,4,5-trimethoxy-benzyl)-9H-purin-2-ylamine
CID 16735062
Adenosine, N-[(2-hydroxy-3-methoxyphenyl)methyl]-
CID 9887416
2-{6-Amino-2-[2-(4-methoxy-phenyl)-ethylamino]-purin-9-yl}-5-hydroxymethyl-tetrahydro-furan-3,4-diol
CID 10669580
(R){1-[6-(3,5-Dimethoxy-benzylamino)-9-isopropyl-9H-purin-2-yl]-pyrrolidin-2-yl}-methanol
CID 10717330
(R){1-[9-Isopropyl-6-(3-methoxy-benzylamino)-9H-purin-2-yl]-pyrrolidin-2-yl}-methanol
CID 10786933
(2R,3R,4S,5R)-2-[6-amino-8-[[3-(4-hydroxybutoxy)-4-phenylphenyl]methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 11613505
(2R,3R,4S,5R)-2-[6-amino-2-[(2E)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 11742562
2,6-dimethoxy-4-(1-(2-morpholinopyrimidin-4-yl)-1H-imidazol-4-yl)phenol
CID 11997784

Frequently Asked Questions

What is the IUPAC name of [(2S,6R)-6-(6-pyrrolidin-1-ylpurin-9-yl)-4-[(3,4,5-trimethoxyphenyl)methyl]morpholin-2-yl]methanol?
The IUPAC name of [(2S,6R)-6-(6-pyrrolidin-1-ylpurin-9-yl)-4-[(3,4,5-trimethoxyphenyl)methyl]morpholin-2-yl]methanol (CID 46943152) is [(2S,6R)-6-(6-pyrrolidin-1-ylpurin-9-yl)-4-[(3,4,5-trimethoxyphenyl)methyl]morpholin-2-yl]methanol.
What is the SMILES notation for [(2S,6R)-6-(6-pyrrolidin-1-ylpurin-9-yl)-4-[(3,4,5-trimethoxyphenyl)methyl]morpholin-2-yl]methanol?
The canonical SMILES for [(2S,6R)-6-(6-pyrrolidin-1-ylpurin-9-yl)-4-[(3,4,5-trimethoxyphenyl)methyl]morpholin-2-yl]methanol is COc1cc(CN2C[C@@H](CO)O[C@@H](n3cnc4c(N5CCCC5)ncnc43)C2)cc(OC)c1OC.
What is the InChIKey of [(2S,6R)-6-(6-pyrrolidin-1-ylpurin-9-yl)-4-[(3,4,5-trimethoxyphenyl)methyl]morpholin-2-yl]methanol?
The InChIKey is CFKSDXRJCJTWCJ-FXAWDEMLSA-N. The full InChI is InChI=1S/C24H32N6O5/c1-32-18-8-16(9-19(33-2)22(18)34-3)10-28-11-17(13-31)35-20(12-28)30-15-27-21-23(25-14-26-24(21)30)29-6-4-5-7-29/h8-9,14-15,17,20,31H,4-7,10-13H2,1-3H3/t17-,20+/m0/s1.
What are the key properties of [(2S,6R)-6-(6-pyrrolidin-1-ylpurin-9-yl)-4-[(3,4,5-trimethoxyphenyl)methyl]morpholin-2-yl]methanol?
[(2S,6R)-6-(6-pyrrolidin-1-ylpurin-9-yl)-4-[(3,4,5-trimethoxyphenyl)methyl]morpholin-2-yl]methanol has a molecular weight of 484.56 g/mol, XLogP of 1.84, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,6R)-6-(6-pyrrolidin-1-ylpurin-9-yl)-4-[(3,4,5-trimethoxyphenyl)methyl]morpholin-2-yl]methanol is sourced from PubChem (CID 46943152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).