[(2S,6R)-6-(6-morpholin-4-ylpurin-9-yl)-4-(2-phenylethyl)morpholin-2-yl]methanol

C22H28N6O3 — CID 46947934

IUPAC[(2S,6R)-6-(6-morpholin-4-ylpurin-9-yl)-4-(2-phenylethyl)morpholin-2-yl]methanol
SMILESOC[C@@H]1CN(CCc2ccccc2)C[C@H](n2cnc3c(N4CCOCC4)ncnc32)O1
InChIInChI=1S/C22H28N6O3/c29-14-18-12-26(7-6-17-4-2-1-3-5-17)13-19(31-18)28-16-25-20-21(23-15-24-22(20)28)27-8-10-30-11-9-27/h1-5,15-16,18-19,29H,6-14H2/t18-,19+/m0/s1
InChIKeyYQJXNAAEGGQKTQ-RBUKOAKNSA-N
MW424.51 g/mol
LogP1.10
Rot. Bonds6

About [(2S,6R)-6-(6-morpholin-4-ylpurin-9-yl)-4-(2-phenylethyl)morpholin-2-yl]methanol

[(2S,6R)-6-(6-morpholin-4-ylpurin-9-yl)-4-(2-phenylethyl)morpholin-2-yl]methanol (PubChem CID 46947934) has the molecular formula C22H28N6O3 and a molecular weight of 424.51 g/mol. Its IUPAC name is [(2S,6R)-6-(6-morpholin-4-ylpurin-9-yl)-4-(2-phenylethyl)morpholin-2-yl]methanol.

Molecular Properties

Compound Name[(2S,6R)-6-(6-morpholin-4-ylpurin-9-yl)-4-(2-phenylethyl)morpholin-2-yl]methanol
PubChem CID46947934
Molecular FormulaC22H28N6O3
Molecular Weight424.51 g/mol
Exact Mass424.22
IUPAC Name[(2S,6R)-6-(6-morpholin-4-ylpurin-9-yl)-4-(2-phenylethyl)morpholin-2-yl]methanol
SMILESOC[C@@H]1CN(CCc2ccccc2)C[C@H](n2cnc3c(N4CCOCC4)ncnc32)O1
InChIInChI=1S/C22H28N6O3/c29-14-18-12-26(7-6-17-4-2-1-3-5-17)13-19(31-18)28-16-25-20-21(23-15-24-22(20)28)27-8-10-30-11-9-27/h1-5,15-16,18-19,29H,6-14H2/t18-,19+/m0/s1
InChIKeyYQJXNAAEGGQKTQ-RBUKOAKNSA-N
XLogP1.10
TPSA88.77 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.51
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [(2S,6R)-6-(6-morpholin-4-ylpurin-9-yl)-4-(2-phenylethyl)morpholin-2-yl]methanol?
The IUPAC name of [(2S,6R)-6-(6-morpholin-4-ylpurin-9-yl)-4-(2-phenylethyl)morpholin-2-yl]methanol (CID 46947934) is [(2S,6R)-6-(6-morpholin-4-ylpurin-9-yl)-4-(2-phenylethyl)morpholin-2-yl]methanol.
What is the SMILES notation for [(2S,6R)-6-(6-morpholin-4-ylpurin-9-yl)-4-(2-phenylethyl)morpholin-2-yl]methanol?
The canonical SMILES for [(2S,6R)-6-(6-morpholin-4-ylpurin-9-yl)-4-(2-phenylethyl)morpholin-2-yl]methanol is OC[C@@H]1CN(CCc2ccccc2)C[C@H](n2cnc3c(N4CCOCC4)ncnc32)O1.
What is the InChIKey of [(2S,6R)-6-(6-morpholin-4-ylpurin-9-yl)-4-(2-phenylethyl)morpholin-2-yl]methanol?
The InChIKey is YQJXNAAEGGQKTQ-RBUKOAKNSA-N. The full InChI is InChI=1S/C22H28N6O3/c29-14-18-12-26(7-6-17-4-2-1-3-5-17)13-19(31-18)28-16-25-20-21(23-15-24-22(20)28)27-8-10-30-11-9-27/h1-5,15-16,18-19,29H,6-14H2/t18-,19+/m0/s1.
What are the key properties of [(2S,6R)-6-(6-morpholin-4-ylpurin-9-yl)-4-(2-phenylethyl)morpholin-2-yl]methanol?
[(2S,6R)-6-(6-morpholin-4-ylpurin-9-yl)-4-(2-phenylethyl)morpholin-2-yl]methanol has a molecular weight of 424.51 g/mol, XLogP of 1.10, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,6R)-6-(6-morpholin-4-ylpurin-9-yl)-4-(2-phenylethyl)morpholin-2-yl]methanol is sourced from PubChem (CID 46947934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).