12-oxo-12-[[(2R,5S)-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy]dodecanoic acid

C22H32N4O6 — CID 135926451

IUPAC12-oxo-12-[[(2R,5S)-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy]dodecanoic acid
SMILESO=C(O)CCCCCCCCCCC(=O)OC[C@H]1CC[C@@H](n2cnc3c(=O)[nH]cnc32)O1
InChIInChI=1S/C22H32N4O6/c27-18(28)9-7-5-3-1-2-4-6-8-10-19(29)31-13-16-11-12-17(32-16)26-15-25-20-21(26)23-14-24-22(20)30/h14-17H,1-13H2,(H,27,28)(H,23,24,30)/t16-,17+/m1/s1
InChIKeyQQSZQVOHLVGLES-SJORKVTESA-N
MW448.52 g/mol
LogP3.33
Rot. Bonds14

About 12-oxo-12-[[(2R,5S)-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy]dodecanoic acid

12-oxo-12-[[(2R,5S)-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy]dodecanoic acid (PubChem CID 135926451) has the molecular formula C22H32N4O6 and a molecular weight of 448.52 g/mol. Its IUPAC name is 12-oxo-12-[[(2R,5S)-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy]dodecanoic acid.

Molecular Properties

Compound Name12-oxo-12-[[(2R,5S)-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy]dodecanoic acid
PubChem CID135926451
Molecular FormulaC22H32N4O6
Molecular Weight448.52 g/mol
Exact Mass448.23
IUPAC Name12-oxo-12-[[(2R,5S)-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy]dodecanoic acid
SMILESO=C(O)CCCCCCCCCCC(=O)OC[C@H]1CC[C@@H](n2cnc3c(=O)[nH]cnc32)O1
InChIInChI=1S/C22H32N4O6/c27-18(28)9-7-5-3-1-2-4-6-8-10-19(29)31-13-16-11-12-17(32-16)26-15-25-20-21(26)23-14-24-22(20)30/h14-17H,1-13H2,(H,27,28)(H,23,24,30)/t16-,17+/m1/s1
InChIKeyQQSZQVOHLVGLES-SJORKVTESA-N
XLogP3.33
TPSA136.40 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.52
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 12-oxo-12-[[(2R,5S)-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy]dodecanoic acid?
The IUPAC name of 12-oxo-12-[[(2R,5S)-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy]dodecanoic acid (CID 135926451) is 12-oxo-12-[[(2R,5S)-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy]dodecanoic acid.
What is the SMILES notation for 12-oxo-12-[[(2R,5S)-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy]dodecanoic acid?
The canonical SMILES for 12-oxo-12-[[(2R,5S)-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy]dodecanoic acid is O=C(O)CCCCCCCCCCC(=O)OC[C@H]1CC[C@@H](n2cnc3c(=O)[nH]cnc32)O1.
What is the InChIKey of 12-oxo-12-[[(2R,5S)-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy]dodecanoic acid?
The InChIKey is QQSZQVOHLVGLES-SJORKVTESA-N. The full InChI is InChI=1S/C22H32N4O6/c27-18(28)9-7-5-3-1-2-4-6-8-10-19(29)31-13-16-11-12-17(32-16)26-15-25-20-21(26)23-14-24-22(20)30/h14-17H,1-13H2,(H,27,28)(H,23,24,30)/t16-,17+/m1/s1.
What are the key properties of 12-oxo-12-[[(2R,5S)-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy]dodecanoic acid?
12-oxo-12-[[(2R,5S)-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy]dodecanoic acid has a molecular weight of 448.52 g/mol, XLogP of 3.33, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 12-oxo-12-[[(2R,5S)-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy]dodecanoic acid is sourced from PubChem (CID 135926451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).