(2S)-3-[6-(6-oxa-2-azaspiro[4.5]decan-2-yl)purin-9-yl]propane-1,2-diol

C16H23N5O3 — CID 167899959

IUPAC(2S)-3-[6-(6-oxa-2-azaspiro[4.5]decan-2-yl)purin-9-yl]propane-1,2-diol
SMILESOC[C@@H](O)Cn1cnc2c(N3CCC4(CCCCO4)C3)ncnc21
InChIInChI=1S/C16H23N5O3/c22-8-12(23)7-21-11-19-13-14(17-10-18-15(13)21)20-5-4-16(9-20)3-1-2-6-24-16/h10-12,22-23H,1-9H2/t12-,16?/m0/s1
InChIKeyHTRSJJFXUQLBGH-HKALDPMFSA-N
MW333.39 g/mol
LogP0.33
Rot. Bonds4

About (2S)-3-[6-(6-oxa-2-azaspiro[4.5]decan-2-yl)purin-9-yl]propane-1,2-diol

(2S)-3-[6-(6-oxa-2-azaspiro[4.5]decan-2-yl)purin-9-yl]propane-1,2-diol (PubChem CID 167899959) has the molecular formula C16H23N5O3 and a molecular weight of 333.39 g/mol. Its IUPAC name is (2S)-3-[6-(6-oxa-2-azaspiro[4.5]decan-2-yl)purin-9-yl]propane-1,2-diol.

Molecular Properties

Compound Name(2S)-3-[6-(6-oxa-2-azaspiro[4.5]decan-2-yl)purin-9-yl]propane-1,2-diol
PubChem CID167899959
Molecular FormulaC16H23N5O3
Molecular Weight333.39 g/mol
Exact Mass333.18
IUPAC Name(2S)-3-[6-(6-oxa-2-azaspiro[4.5]decan-2-yl)purin-9-yl]propane-1,2-diol
SMILESOC[C@@H](O)Cn1cnc2c(N3CCC4(CCCCO4)C3)ncnc21
InChIInChI=1S/C16H23N5O3/c22-8-12(23)7-21-11-19-13-14(17-10-18-15(13)21)20-5-4-16(9-20)3-1-2-6-24-16/h10-12,22-23H,1-9H2/t12-,16?/m0/s1
InChIKeyHTRSJJFXUQLBGH-HKALDPMFSA-N
XLogP0.33
TPSA96.53 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.39
LogP ≤ 50.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-[6-(6-oxa-2-azaspiro[4.5]decan-2-yl)purin-9-yl]propane-1,2-diol?
The IUPAC name of (2S)-3-[6-(6-oxa-2-azaspiro[4.5]decan-2-yl)purin-9-yl]propane-1,2-diol (CID 167899959) is (2S)-3-[6-(6-oxa-2-azaspiro[4.5]decan-2-yl)purin-9-yl]propane-1,2-diol.
What is the SMILES notation for (2S)-3-[6-(6-oxa-2-azaspiro[4.5]decan-2-yl)purin-9-yl]propane-1,2-diol?
The canonical SMILES for (2S)-3-[6-(6-oxa-2-azaspiro[4.5]decan-2-yl)purin-9-yl]propane-1,2-diol is OC[C@@H](O)Cn1cnc2c(N3CCC4(CCCCO4)C3)ncnc21.
What is the InChIKey of (2S)-3-[6-(6-oxa-2-azaspiro[4.5]decan-2-yl)purin-9-yl]propane-1,2-diol?
The InChIKey is HTRSJJFXUQLBGH-HKALDPMFSA-N. The full InChI is InChI=1S/C16H23N5O3/c22-8-12(23)7-21-11-19-13-14(17-10-18-15(13)21)20-5-4-16(9-20)3-1-2-6-24-16/h10-12,22-23H,1-9H2/t12-,16?/m0/s1.
What are the key properties of (2S)-3-[6-(6-oxa-2-azaspiro[4.5]decan-2-yl)purin-9-yl]propane-1,2-diol?
(2S)-3-[6-(6-oxa-2-azaspiro[4.5]decan-2-yl)purin-9-yl]propane-1,2-diol has a molecular weight of 333.39 g/mol, XLogP of 0.33, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[6-(6-oxa-2-azaspiro[4.5]decan-2-yl)purin-9-yl]propane-1,2-diol is sourced from PubChem (CID 167899959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).