7-[(2R)-2-hydroxy-3-(4-methoxyphenoxy)propyl]-3-methyl-8-morpholin-4-ylpurine-2,6-dione

C20H25N5O6 — CID 1014459

IUPAC7-[(2R)-2-hydroxy-3-(4-methoxyphenoxy)propyl]-3-methyl-8-morpholin-4-ylpurine-2,6-dione
SMILESCOc1ccc(OC[C@H](O)Cn2c(N3CCOCC3)nc3c2c(=O)[nH]c(=O)n3C)cc1
InChIInChI=1S/C20H25N5O6/c1-23-17-16(18(27)22-20(23)28)25(19(21-17)24-7-9-30-10-8-24)11-13(26)12-31-15-5-3-14(29-2)4-6-15/h3-6,13,26H,7-12H2,1-2H3,(H,22,27,28)/t13-/m1/s1
InChIKeyLEFDIXWCJZGXNN-CYBMUJFWSA-N
MW431.45 g/mol
LogP-0.29
Rot. Bonds7

About 7-[(2R)-2-hydroxy-3-(4-methoxyphenoxy)propyl]-3-methyl-8-morpholin-4-ylpurine-2,6-dione

7-[(2R)-2-hydroxy-3-(4-methoxyphenoxy)propyl]-3-methyl-8-morpholin-4-ylpurine-2,6-dione (PubChem CID 1014459) has the molecular formula C20H25N5O6 and a molecular weight of 431.45 g/mol. Its IUPAC name is 7-[(2R)-2-hydroxy-3-(4-methoxyphenoxy)propyl]-3-methyl-8-morpholin-4-ylpurine-2,6-dione.

Molecular Properties

Compound Name7-[(2R)-2-hydroxy-3-(4-methoxyphenoxy)propyl]-3-methyl-8-morpholin-4-ylpurine-2,6-dione
PubChem CID1014459
Molecular FormulaC20H25N5O6
Molecular Weight431.45 g/mol
Exact Mass431.18
IUPAC Name7-[(2R)-2-hydroxy-3-(4-methoxyphenoxy)propyl]-3-methyl-8-morpholin-4-ylpurine-2,6-dione
SMILESCOc1ccc(OC[C@H](O)Cn2c(N3CCOCC3)nc3c2c(=O)[nH]c(=O)n3C)cc1
InChIInChI=1S/C20H25N5O6/c1-23-17-16(18(27)22-20(23)28)25(19(21-17)24-7-9-30-10-8-24)11-13(26)12-31-15-5-3-14(29-2)4-6-15/h3-6,13,26H,7-12H2,1-2H3,(H,22,27,28)/t13-/m1/s1
InChIKeyLEFDIXWCJZGXNN-CYBMUJFWSA-N
XLogP-0.29
TPSA123.84 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.45
LogP ≤ 5-0.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

7-[(2R)-3-(4-chlorophenoxy)-2-hydroxypropyl]-3-methyl-8-morpholin-4-ylpurine-2,6-dione
CID 980812
7-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-3-methyl-8-pyrrolidin-1-ylpurine-2,6-dione
CID 3144895
7-[(2S)-2-hydroxy-3-(4-methoxyphenoxy)propyl]-3-methyl-8-piperidin-1-ylpurine-2,6-dione
CID 1048854
8-(azepan-1-yl)-7-[(2R)-2-hydroxy-3-(4-methoxyphenoxy)propyl]-3-methylpurine-2,6-dione
CID 982349
7-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-3-methyl-8-(4-methylpiperidin-1-yl)purine-2,6-dione
CID 91901273
7-[(2R)-2-hydroxy-3-naphthalen-2-yloxypropyl]-8-[4-(4-methoxyphenyl)piperazin-1-yl]-3-methylpurine-2,6-dione
CID 98333571
7-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-1,3-dimethyl-8-morpholin-4-ylpurine-2,6-dione
CID 3144883
7-[2-hydroxy-3-(4-methylphenoxy)propyl]-3-methyl-8-piperazin-1-ylpurine-2,6-dione
CID 3295488
7-[2-hydroxy-3-(4-iodophenoxy)propyl]-3-methyl-8-piperidin-1-ylpurine-2,6-dione
CID 3104090
7-[3-(2-chlorophenoxy)-2-hydroxypropyl]-3-methyl-8-morpholin-4-ylpurine-2,6-dione
CID 91901264
7-[(2R)-3-(2-chlorophenoxy)-2-hydroxypropyl]-3-methyl-8-morpholin-4-ylpurine-2,6-dione
CID 99806421
7-[(2S)-3-(4-chlorophenoxy)-2-hydroxypropyl]-3-methyl-8-piperazin-1-ylpurine-2,6-dione
CID 41435151

Frequently Asked Questions

What is the IUPAC name of 7-[(2R)-2-hydroxy-3-(4-methoxyphenoxy)propyl]-3-methyl-8-morpholin-4-ylpurine-2,6-dione?
The IUPAC name of 7-[(2R)-2-hydroxy-3-(4-methoxyphenoxy)propyl]-3-methyl-8-morpholin-4-ylpurine-2,6-dione (CID 1014459) is 7-[(2R)-2-hydroxy-3-(4-methoxyphenoxy)propyl]-3-methyl-8-morpholin-4-ylpurine-2,6-dione.
What is the SMILES notation for 7-[(2R)-2-hydroxy-3-(4-methoxyphenoxy)propyl]-3-methyl-8-morpholin-4-ylpurine-2,6-dione?
The canonical SMILES for 7-[(2R)-2-hydroxy-3-(4-methoxyphenoxy)propyl]-3-methyl-8-morpholin-4-ylpurine-2,6-dione is COc1ccc(OC[C@H](O)Cn2c(N3CCOCC3)nc3c2c(=O)[nH]c(=O)n3C)cc1.
What is the InChIKey of 7-[(2R)-2-hydroxy-3-(4-methoxyphenoxy)propyl]-3-methyl-8-morpholin-4-ylpurine-2,6-dione?
The InChIKey is LEFDIXWCJZGXNN-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H25N5O6/c1-23-17-16(18(27)22-20(23)28)25(19(21-17)24-7-9-30-10-8-24)11-13(26)12-31-15-5-3-14(29-2)4-6-15/h3-6,13,26H,7-12H2,1-2H3,(H,22,27,28)/t13-/m1/s1.
What are the key properties of 7-[(2R)-2-hydroxy-3-(4-methoxyphenoxy)propyl]-3-methyl-8-morpholin-4-ylpurine-2,6-dione?
7-[(2R)-2-hydroxy-3-(4-methoxyphenoxy)propyl]-3-methyl-8-morpholin-4-ylpurine-2,6-dione has a molecular weight of 431.45 g/mol, XLogP of -0.29, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2R)-2-hydroxy-3-(4-methoxyphenoxy)propyl]-3-methyl-8-morpholin-4-ylpurine-2,6-dione is sourced from PubChem (CID 1014459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).