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

C18H28N4O3 — CID 176863790

IUPAC9-[(2R,4S,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)C[C@H]1C(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-IJLUTSLNSA-N
MW348.45 g/mol
LogP2.80
Rot. Bonds2

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

9-[(2R,4S,5R)-4-tert-butyl-5-(2,2-dimethylpropyl)oxolan-2-yl]-1,7-dihydropurine-6,8-dione (PubChem CID 176863790) has the molecular formula C18H28N4O3 and a molecular weight of 348.45 g/mol. Its IUPAC name is 9-[(2R,4S,5R)-4-tert-butyl-5-(2,2-dimethylpropyl)oxolan-2-yl]-1,7-dihydropurine-6,8-dione.

Molecular Properties

Compound Name9-[(2R,4S,5R)-4-tert-butyl-5-(2,2-dimethylpropyl)oxolan-2-yl]-1,7-dihydropurine-6,8-dione
PubChem CID176863790
Molecular FormulaC18H28N4O3
Molecular Weight348.45 g/mol
Exact Mass348.22
IUPAC Name9-[(2R,4S,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)C[C@H]1C(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-IJLUTSLNSA-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

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

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Launch Full Analysis

Related Compounds

2-amino-7-butyl-9-(4-fluoro-5-propyloxolan-2-yl)-1H-purine-6,8-dione
CID 156747532
9-[(2R,4S,5R)-5-ethyl-3,4-dimethyloxolan-2-yl]-1,8-dihydropurin-8-id-6-one;uranium
CID 135966731
2-amino-9-(3,5-dimethyloxolan-2-yl)-7,8-dihydro-1H-purin-6-one
CID 137199083
2-amino-7-(cyclopropylmethyl)-9-(5-propyloxolan-2-yl)-1H-purine-6,8-dione
CID 156435219
2-Amino-9-(5-propyloxolan-2-yl)-1,7-dihydropurine-6,8-dione
CID 156435309
2-amino-7-ethyl-9-(5-propyloxolan-2-yl)-1H-purine-6,8-dione
CID 156435926
N-[9-[(2R,5R)-5-ethyl-3,4-dimethyloxolan-2-yl]-5-oxo-8lambda3-ioda-2,4,7,9-tetrazabicyclo[4.3.0]nona-1(6),2,7-trien-3-yl]-2-methylpropanamide
CID 164102666
2-amino-9-[(2R,5R)-5-ethyl-4-methyloxolan-2-yl]-1,7-dihydropurine-6,8-dione
CID 168170371
N-[2-amino-5-(methylamino)-6-oxo-1H-pyrimidin-4-yl]-N-[(4R)-5-ethyl-4-methyloxolan-2-yl]formamide
CID 170384015
9-[(2R,5R)-4-tert-butyl-5-(2,2-dimethylpropyl)oxolan-2-yl]-1,7-dihydropurine-6,8-dione
CID 170680087
2-amino-9-[(2R,5R)-4-tert-butyl-5-(2,2-dimethylpropyl)oxolan-2-yl]-1,7-dihydropurine-6,8-dione
CID 170680177
2-amino-9-[(2R,4S)-4-tert-butyl-5-(2,2-dimethylpropyl)oxolan-2-yl]-1,7-dihydropurine-6,8-dione
CID 174181825

Frequently Asked Questions

What is the IUPAC name of 9-[(2R,4S,5R)-4-tert-butyl-5-(2,2-dimethylpropyl)oxolan-2-yl]-1,7-dihydropurine-6,8-dione?
The IUPAC name of 9-[(2R,4S,5R)-4-tert-butyl-5-(2,2-dimethylpropyl)oxolan-2-yl]-1,7-dihydropurine-6,8-dione (CID 176863790) is 9-[(2R,4S,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,4S,5R)-4-tert-butyl-5-(2,2-dimethylpropyl)oxolan-2-yl]-1,7-dihydropurine-6,8-dione?
The canonical SMILES for 9-[(2R,4S,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)C[C@H]1C(C)(C)C.
What is the InChIKey of 9-[(2R,4S,5R)-4-tert-butyl-5-(2,2-dimethylpropyl)oxolan-2-yl]-1,7-dihydropurine-6,8-dione?
The InChIKey is FQTHIOMUDXUEJL-IJLUTSLNSA-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,4S,5R)-4-tert-butyl-5-(2,2-dimethylpropyl)oxolan-2-yl]-1,7-dihydropurine-6,8-dione?
9-[(2R,4S,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,4S,5R)-4-tert-butyl-5-(2,2-dimethylpropyl)oxolan-2-yl]-1,7-dihydropurine-6,8-dione is sourced from PubChem (CID 176863790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).