9-(1,4,7,10,13-pentaoxacyclopentadec-2-ylmethyl)-1H-purin-6-one

C16H24N4O6 — CID 135703336

IUPAC9-(1,4,7,10,13-pentaoxacyclopentadec-2-ylmethyl)-1H-purin-6-one
SMILESO=c1[nH]cnc2c1ncn2CC1COCCOCCOCCOCCO1
InChIInChI=1S/C16H24N4O6/c21-16-14-15(17-11-18-16)20(12-19-14)9-13-10-25-6-5-23-2-1-22-3-4-24-7-8-26-13/h11-13H,1-10H2,(H,17,18,21)
InChIKeyFXFFMUBJKYAIFT-UHFFFAOYSA-N
MW368.39 g/mol
LogP-0.42
Rot. Bonds2

About 9-(1,4,7,10,13-pentaoxacyclopentadec-2-ylmethyl)-1H-purin-6-one

9-(1,4,7,10,13-pentaoxacyclopentadec-2-ylmethyl)-1H-purin-6-one (PubChem CID 135703336) has the molecular formula C16H24N4O6 and a molecular weight of 368.39 g/mol. Its IUPAC name is 9-(1,4,7,10,13-pentaoxacyclopentadec-2-ylmethyl)-1H-purin-6-one.

Molecular Properties

Compound Name9-(1,4,7,10,13-pentaoxacyclopentadec-2-ylmethyl)-1H-purin-6-one
PubChem CID135703336
Molecular FormulaC16H24N4O6
Molecular Weight368.39 g/mol
Exact Mass368.17
IUPAC Name9-(1,4,7,10,13-pentaoxacyclopentadec-2-ylmethyl)-1H-purin-6-one
SMILESO=c1[nH]cnc2c1ncn2CC1COCCOCCOCCOCCO1
InChIInChI=1S/C16H24N4O6/c21-16-14-15(17-11-18-16)20(12-19-14)9-13-10-25-6-5-23-2-1-22-3-4-24-7-8-26-13/h11-13H,1-10H2,(H,17,18,21)
InChIKeyFXFFMUBJKYAIFT-UHFFFAOYSA-N
XLogP-0.42
TPSA109.72 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.39
LogP ≤ 5-0.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 9-(1,4,7,10,13-pentaoxacyclopentadec-2-ylmethyl)-1H-purin-6-one?
The IUPAC name of 9-(1,4,7,10,13-pentaoxacyclopentadec-2-ylmethyl)-1H-purin-6-one (CID 135703336) is 9-(1,4,7,10,13-pentaoxacyclopentadec-2-ylmethyl)-1H-purin-6-one.
What is the SMILES notation for 9-(1,4,7,10,13-pentaoxacyclopentadec-2-ylmethyl)-1H-purin-6-one?
The canonical SMILES for 9-(1,4,7,10,13-pentaoxacyclopentadec-2-ylmethyl)-1H-purin-6-one is O=c1[nH]cnc2c1ncn2CC1COCCOCCOCCOCCO1.
What is the InChIKey of 9-(1,4,7,10,13-pentaoxacyclopentadec-2-ylmethyl)-1H-purin-6-one?
The InChIKey is FXFFMUBJKYAIFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N4O6/c21-16-14-15(17-11-18-16)20(12-19-14)9-13-10-25-6-5-23-2-1-22-3-4-24-7-8-26-13/h11-13H,1-10H2,(H,17,18,21).
What are the key properties of 9-(1,4,7,10,13-pentaoxacyclopentadec-2-ylmethyl)-1H-purin-6-one?
9-(1,4,7,10,13-pentaoxacyclopentadec-2-ylmethyl)-1H-purin-6-one has a molecular weight of 368.39 g/mol, XLogP of -0.42, 2 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(1,4,7,10,13-pentaoxacyclopentadec-2-ylmethyl)-1H-purin-6-one is sourced from PubChem (CID 135703336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).