1-[9-[2-(hydroxymethyl)-3-methoxy-2-methylpropyl]purin-6-yl]-3-phenylazetidin-3-ol

C20H25N5O3 — CID 167791768

IUPAC1-[9-[2-(hydroxymethyl)-3-methoxy-2-methylpropyl]purin-6-yl]-3-phenylazetidin-3-ol
SMILESCOCC(C)(CO)Cn1cnc2c(N3CC(O)(c4ccccc4)C3)ncnc21
InChIInChI=1S/C20H25N5O3/c1-19(11-26,12-28-2)8-25-14-23-16-17(21-13-22-18(16)25)24-9-20(27,10-24)15-6-4-3-5-7-15/h3-7,13-14,26-27H,8-12H2,1-2H3
InChIKeyRGNKOMYNHOJHFW-UHFFFAOYSA-N
MW383.45 g/mol
LogP1.18
Rot. Bonds7

About 1-[9-[2-(hydroxymethyl)-3-methoxy-2-methylpropyl]purin-6-yl]-3-phenylazetidin-3-ol

1-[9-[2-(hydroxymethyl)-3-methoxy-2-methylpropyl]purin-6-yl]-3-phenylazetidin-3-ol (PubChem CID 167791768) has the molecular formula C20H25N5O3 and a molecular weight of 383.45 g/mol. Its IUPAC name is 1-[9-[2-(hydroxymethyl)-3-methoxy-2-methylpropyl]purin-6-yl]-3-phenylazetidin-3-ol.

Molecular Properties

Compound Name1-[9-[2-(hydroxymethyl)-3-methoxy-2-methylpropyl]purin-6-yl]-3-phenylazetidin-3-ol
PubChem CID167791768
Molecular FormulaC20H25N5O3
Molecular Weight383.45 g/mol
Exact Mass383.20
IUPAC Name1-[9-[2-(hydroxymethyl)-3-methoxy-2-methylpropyl]purin-6-yl]-3-phenylazetidin-3-ol
SMILESCOCC(C)(CO)Cn1cnc2c(N3CC(O)(c4ccccc4)C3)ncnc21
InChIInChI=1S/C20H25N5O3/c1-19(11-26,12-28-2)8-25-14-23-16-17(21-13-22-18(16)25)24-9-20(27,10-24)15-6-4-3-5-7-15/h3-7,13-14,26-27H,8-12H2,1-2H3
InChIKeyRGNKOMYNHOJHFW-UHFFFAOYSA-N
XLogP1.18
TPSA96.53 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[9-[2-(hydroxymethyl)-3-methoxy-2-methylpropyl]purin-6-yl]-3-phenylazetidin-3-ol?
The IUPAC name of 1-[9-[2-(hydroxymethyl)-3-methoxy-2-methylpropyl]purin-6-yl]-3-phenylazetidin-3-ol (CID 167791768) is 1-[9-[2-(hydroxymethyl)-3-methoxy-2-methylpropyl]purin-6-yl]-3-phenylazetidin-3-ol.
What is the SMILES notation for 1-[9-[2-(hydroxymethyl)-3-methoxy-2-methylpropyl]purin-6-yl]-3-phenylazetidin-3-ol?
The canonical SMILES for 1-[9-[2-(hydroxymethyl)-3-methoxy-2-methylpropyl]purin-6-yl]-3-phenylazetidin-3-ol is COCC(C)(CO)Cn1cnc2c(N3CC(O)(c4ccccc4)C3)ncnc21.
What is the InChIKey of 1-[9-[2-(hydroxymethyl)-3-methoxy-2-methylpropyl]purin-6-yl]-3-phenylazetidin-3-ol?
The InChIKey is RGNKOMYNHOJHFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O3/c1-19(11-26,12-28-2)8-25-14-23-16-17(21-13-22-18(16)25)24-9-20(27,10-24)15-6-4-3-5-7-15/h3-7,13-14,26-27H,8-12H2,1-2H3.
What are the key properties of 1-[9-[2-(hydroxymethyl)-3-methoxy-2-methylpropyl]purin-6-yl]-3-phenylazetidin-3-ol?
1-[9-[2-(hydroxymethyl)-3-methoxy-2-methylpropyl]purin-6-yl]-3-phenylazetidin-3-ol has a molecular weight of 383.45 g/mol, XLogP of 1.18, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[9-[2-(hydroxymethyl)-3-methoxy-2-methylpropyl]purin-6-yl]-3-phenylazetidin-3-ol is sourced from PubChem (CID 167791768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).