9-[(2R,4S,5R)-5-ethyl-3,4-dimethyloxolan-2-yl]-1,8-dihydropurin-8-id-6-one;uranium

C13H17N4O2U- — CID 135966731

IUPAC9-[(2R,4S,5R)-5-ethyl-3,4-dimethyloxolan-2-yl]-1,8-dihydropurin-8-id-6-one;uranium
SMILESCC[C@H]1O[C@@H](n2[c-]nc3c(=O)[nH]cnc32)C(C)[C@@H]1C.[U]
InChIInChI=1S/C13H17N4O2.U/c1-4-9-7(2)8(3)13(19-9)17-6-16-10-11(17)14-5-15-12(10)18;/h5,7-9,13H,4H2,1-3H3,(H,14,15,18);/q-1;/t7-,8?,9+,13+;/m0./s1
InChIKeyWJOHZCQWQRUJLA-UBCCROPJSA-N
MW499.33 g/mol
LogP1.50
Rot. Bonds2

About 9-[(2R,4S,5R)-5-ethyl-3,4-dimethyloxolan-2-yl]-1,8-dihydropurin-8-id-6-one;uranium

9-[(2R,4S,5R)-5-ethyl-3,4-dimethyloxolan-2-yl]-1,8-dihydropurin-8-id-6-one;uranium (PubChem CID 135966731) has the molecular formula C13H17N4O2U- and a molecular weight of 499.33 g/mol. Its IUPAC name is 9-[(2R,4S,5R)-5-ethyl-3,4-dimethyloxolan-2-yl]-1,8-dihydropurin-8-id-6-one;uranium.

Molecular Properties

Compound Name9-[(2R,4S,5R)-5-ethyl-3,4-dimethyloxolan-2-yl]-1,8-dihydropurin-8-id-6-one;uranium
PubChem CID135966731
Molecular FormulaC13H17N4O2U-
Molecular Weight499.33 g/mol
Exact Mass499.19
IUPAC Name9-[(2R,4S,5R)-5-ethyl-3,4-dimethyloxolan-2-yl]-1,8-dihydropurin-8-id-6-one;uranium
SMILESCC[C@H]1O[C@@H](n2[c-]nc3c(=O)[nH]cnc32)C(C)[C@@H]1C.[U]
InChIInChI=1S/C13H17N4O2.U/c1-4-9-7(2)8(3)13(19-9)17-6-16-10-11(17)14-5-15-12(10)18;/h5,7-9,13H,4H2,1-3H3,(H,14,15,18);/q-1;/t7-,8?,9+,13+;/m0./s1
InChIKeyWJOHZCQWQRUJLA-UBCCROPJSA-N
XLogP1.50
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.33
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 9-[(2R,4S,5R)-5-ethyl-3,4-dimethyloxolan-2-yl]-1,8-dihydropurin-8-id-6-one;uranium with MolForge

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Launch Full Analysis

Related Compounds

2-amino-9-(5-ethyloxolan-2-yl)-7,8-dihydro-1H-purin-6-one
CID 136601483
2-amino-9-(3,5-dimethyloxolan-2-yl)-7,8-dihydro-1H-purin-6-one
CID 137199083
ethane;[[9-(5-ethyl-3-ethynyloxolan-2-yl)-6-oxo-7,8-dihydro-1H-purin-2-yl]amino]thallium
CID 144654211
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
9-[(2R,4S)-4-tert-butyl-5-(2,2-dimethylpropyl)oxolan-2-yl]-1,7-dihydropurine-6,8-dione
CID 174181839
9-[(2R,4S,5R)-4-tert-butyl-5-(2,2-dimethylpropyl)oxolan-2-yl]-1,7-dihydropurine-6,8-dione
CID 176863790
5-amino-4-[(2-methyloxolan-3-yl)methylamino]-1H-pyrimidin-6-one
CID 136905785

Frequently Asked Questions

What is the IUPAC name of 9-[(2R,4S,5R)-5-ethyl-3,4-dimethyloxolan-2-yl]-1,8-dihydropurin-8-id-6-one;uranium?
The IUPAC name of 9-[(2R,4S,5R)-5-ethyl-3,4-dimethyloxolan-2-yl]-1,8-dihydropurin-8-id-6-one;uranium (CID 135966731) is 9-[(2R,4S,5R)-5-ethyl-3,4-dimethyloxolan-2-yl]-1,8-dihydropurin-8-id-6-one;uranium.
What is the SMILES notation for 9-[(2R,4S,5R)-5-ethyl-3,4-dimethyloxolan-2-yl]-1,8-dihydropurin-8-id-6-one;uranium?
The canonical SMILES for 9-[(2R,4S,5R)-5-ethyl-3,4-dimethyloxolan-2-yl]-1,8-dihydropurin-8-id-6-one;uranium is CC[C@H]1O[C@@H](n2[c-]nc3c(=O)[nH]cnc32)C(C)[C@@H]1C.[U].
What is the InChIKey of 9-[(2R,4S,5R)-5-ethyl-3,4-dimethyloxolan-2-yl]-1,8-dihydropurin-8-id-6-one;uranium?
The InChIKey is WJOHZCQWQRUJLA-UBCCROPJSA-N. The full InChI is InChI=1S/C13H17N4O2.U/c1-4-9-7(2)8(3)13(19-9)17-6-16-10-11(17)14-5-15-12(10)18;/h5,7-9,13H,4H2,1-3H3,(H,14,15,18);/q-1;/t7-,8?,9+,13+;/m0./s1.
What are the key properties of 9-[(2R,4S,5R)-5-ethyl-3,4-dimethyloxolan-2-yl]-1,8-dihydropurin-8-id-6-one;uranium?
9-[(2R,4S,5R)-5-ethyl-3,4-dimethyloxolan-2-yl]-1,8-dihydropurin-8-id-6-one;uranium has a molecular weight of 499.33 g/mol, XLogP of 1.50, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(2R,4S,5R)-5-ethyl-3,4-dimethyloxolan-2-yl]-1,8-dihydropurin-8-id-6-one;uranium is sourced from PubChem (CID 135966731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).