3-[2-(2-aminopyrimidin-5-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]oxetan-3-ol

C17H20N8O3 — CID 127049343

IUPAC3-[2-(2-aminopyrimidin-5-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]oxetan-3-ol
SMILESCn1c(C2(O)COC2)nc2c(N3CCOCC3)nc(-c3cnc(N)nc3)nc21
InChIInChI=1S/C17H20N8O3/c1-24-13-11(21-15(24)17(26)8-28-9-17)14(25-2-4-27-5-3-25)23-12(22-13)10-6-19-16(18)20-7-10/h6-7,26H,2-5,8-9H2,1H3,(H2,18,19,20)
InChIKeyWGJDAMFNIWHQCY-UHFFFAOYSA-N
MW384.40 g/mol
LogP-0.54
Rot. Bonds3

About 3-[2-(2-aminopyrimidin-5-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]oxetan-3-ol

3-[2-(2-aminopyrimidin-5-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]oxetan-3-ol (PubChem CID 127049343) has the molecular formula C17H20N8O3 and a molecular weight of 384.40 g/mol. Its IUPAC name is 3-[2-(2-aminopyrimidin-5-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]oxetan-3-ol.

Molecular Properties

Compound Name3-[2-(2-aminopyrimidin-5-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]oxetan-3-ol
PubChem CID127049343
Molecular FormulaC17H20N8O3
Molecular Weight384.40 g/mol
Exact Mass384.17
IUPAC Name3-[2-(2-aminopyrimidin-5-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]oxetan-3-ol
SMILESCn1c(C2(O)COC2)nc2c(N3CCOCC3)nc(-c3cnc(N)nc3)nc21
InChIInChI=1S/C17H20N8O3/c1-24-13-11(21-15(24)17(26)8-28-9-17)14(25-2-4-27-5-3-25)23-12(22-13)10-6-19-16(18)20-7-10/h6-7,26H,2-5,8-9H2,1H3,(H2,18,19,20)
InChIKeyWGJDAMFNIWHQCY-UHFFFAOYSA-N
XLogP-0.54
TPSA137.33 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.40
LogP ≤ 5-0.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-aminopyrimidin-5-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]oxetan-3-ol?
The IUPAC name of 3-[2-(2-aminopyrimidin-5-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]oxetan-3-ol (CID 127049343) is 3-[2-(2-aminopyrimidin-5-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]oxetan-3-ol.
What is the SMILES notation for 3-[2-(2-aminopyrimidin-5-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]oxetan-3-ol?
The canonical SMILES for 3-[2-(2-aminopyrimidin-5-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]oxetan-3-ol is Cn1c(C2(O)COC2)nc2c(N3CCOCC3)nc(-c3cnc(N)nc3)nc21.
What is the InChIKey of 3-[2-(2-aminopyrimidin-5-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]oxetan-3-ol?
The InChIKey is WGJDAMFNIWHQCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N8O3/c1-24-13-11(21-15(24)17(26)8-28-9-17)14(25-2-4-27-5-3-25)23-12(22-13)10-6-19-16(18)20-7-10/h6-7,26H,2-5,8-9H2,1H3,(H2,18,19,20).
What are the key properties of 3-[2-(2-aminopyrimidin-5-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]oxetan-3-ol?
3-[2-(2-aminopyrimidin-5-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]oxetan-3-ol has a molecular weight of 384.40 g/mol, XLogP of -0.54, 3 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-aminopyrimidin-5-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]oxetan-3-ol is sourced from PubChem (CID 127049343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).