9-[(2R,5R)-4-tert-butyl-5-(2,2-dimethylpropyl)oxolan-2-yl]-1,7-dihydropurine-6,8-dione

C18H28N4O3 — CID 170680087

IUPAC9-[(2R,5R)-4-tert-butyl-5-(2,2-dimethylpropyl)oxolan-2-yl]-1,7-dihydropurine-6,8-dione
SMILESCC(C)(C)C[C@H]1O[C@@H](n2c(=O)[nH]c3c(=O)[nH]cnc32)CC1C(C)(C)C
InChIInChI=1S/C18H28N4O3/c1-17(2,3)8-11-10(18(4,5)6)7-12(25-11)22-14-13(21-16(22)24)15(23)20-9-19-14/h9-12H,7-8H2,1-6H3,(H,21,24)(H,19,20,23)/t10?,11-,12-/m1/s1
InChIKeyFQTHIOMUDXUEJL-PQDIPPBSSA-N
MW348.45 g/mol
LogP2.80
Rot. Bonds2

About 9-[(2R,5R)-4-tert-butyl-5-(2,2-dimethylpropyl)oxolan-2-yl]-1,7-dihydropurine-6,8-dione

9-[(2R,5R)-4-tert-butyl-5-(2,2-dimethylpropyl)oxolan-2-yl]-1,7-dihydropurine-6,8-dione (PubChem CID 170680087) has the molecular formula C18H28N4O3 and a molecular weight of 348.45 g/mol. Its IUPAC name is 9-[(2R,5R)-4-tert-butyl-5-(2,2-dimethylpropyl)oxolan-2-yl]-1,7-dihydropurine-6,8-dione.

Molecular Properties

Compound Name9-[(2R,5R)-4-tert-butyl-5-(2,2-dimethylpropyl)oxolan-2-yl]-1,7-dihydropurine-6,8-dione
PubChem CID170680087
Molecular FormulaC18H28N4O3
Molecular Weight348.45 g/mol
Exact Mass348.22
IUPAC Name9-[(2R,5R)-4-tert-butyl-5-(2,2-dimethylpropyl)oxolan-2-yl]-1,7-dihydropurine-6,8-dione
SMILESCC(C)(C)C[C@H]1O[C@@H](n2c(=O)[nH]c3c(=O)[nH]cnc32)CC1C(C)(C)C
InChIInChI=1S/C18H28N4O3/c1-17(2,3)8-11-10(18(4,5)6)7-12(25-11)22-14-13(21-16(22)24)15(23)20-9-19-14/h9-12H,7-8H2,1-6H3,(H,21,24)(H,19,20,23)/t10?,11-,12-/m1/s1
InChIKeyFQTHIOMUDXUEJL-PQDIPPBSSA-N
XLogP2.80
TPSA92.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 9-[(2R,5R)-4-tert-butyl-5-(2,2-dimethylpropyl)oxolan-2-yl]-1,7-dihydropurine-6,8-dione?
The IUPAC name of 9-[(2R,5R)-4-tert-butyl-5-(2,2-dimethylpropyl)oxolan-2-yl]-1,7-dihydropurine-6,8-dione (CID 170680087) is 9-[(2R,5R)-4-tert-butyl-5-(2,2-dimethylpropyl)oxolan-2-yl]-1,7-dihydropurine-6,8-dione.
What is the SMILES notation for 9-[(2R,5R)-4-tert-butyl-5-(2,2-dimethylpropyl)oxolan-2-yl]-1,7-dihydropurine-6,8-dione?
The canonical SMILES for 9-[(2R,5R)-4-tert-butyl-5-(2,2-dimethylpropyl)oxolan-2-yl]-1,7-dihydropurine-6,8-dione is CC(C)(C)C[C@H]1O[C@@H](n2c(=O)[nH]c3c(=O)[nH]cnc32)CC1C(C)(C)C.
What is the InChIKey of 9-[(2R,5R)-4-tert-butyl-5-(2,2-dimethylpropyl)oxolan-2-yl]-1,7-dihydropurine-6,8-dione?
The InChIKey is FQTHIOMUDXUEJL-PQDIPPBSSA-N. The full InChI is InChI=1S/C18H28N4O3/c1-17(2,3)8-11-10(18(4,5)6)7-12(25-11)22-14-13(21-16(22)24)15(23)20-9-19-14/h9-12H,7-8H2,1-6H3,(H,21,24)(H,19,20,23)/t10?,11-,12-/m1/s1.
What are the key properties of 9-[(2R,5R)-4-tert-butyl-5-(2,2-dimethylpropyl)oxolan-2-yl]-1,7-dihydropurine-6,8-dione?
9-[(2R,5R)-4-tert-butyl-5-(2,2-dimethylpropyl)oxolan-2-yl]-1,7-dihydropurine-6,8-dione has a molecular weight of 348.45 g/mol, XLogP of 2.80, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(2R,5R)-4-tert-butyl-5-(2,2-dimethylpropyl)oxolan-2-yl]-1,7-dihydropurine-6,8-dione is sourced from PubChem (CID 170680087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).