N-[[2-amino-9-[(2R,4R,5R)-5-ethyl-4-methyl-3-triethylsilyloxyoxolan-2-yl]-8-oxo-7-prop-2-enylpurin-6-yl]oxymethyl]-N-methylacetamide

C25H42N6O5Si — CID 58076094

IUPACN-[[2-amino-9-[(2R,4R,5R)-5-ethyl-4-methyl-3-triethylsilyloxyoxolan-2-yl]-8-oxo-7-prop-2-enylpurin-6-yl]oxymethyl]-N-methylacetamide
SMILESC=CCn1c(=O)n([C@@H]2O[C@H](CC)[C@@H](C)C2O[Si](CC)(CC)CC)c2nc(N)nc(OCN(C)C(C)=O)c21
InChIInChI=1S/C25H42N6O5Si/c1-9-14-30-19-21(27-24(26)28-22(19)34-15-29(8)17(7)32)31(25(30)33)23-20(16(6)18(10-2)35-23)36-37(11-3,12-4)13-5/h9,16,18,20,23H,1,10-15H2,2-8H3,(H2,26,27,28)/t16-,18-,20?,23-/m1/s1
InChIKeyGCMJYUWVKIADJO-OXEHACBSSA-N
MW534.73 g/mol
LogP3.51
Rot. Bonds12

About N-[[2-amino-9-[(2R,4R,5R)-5-ethyl-4-methyl-3-triethylsilyloxyoxolan-2-yl]-8-oxo-7-prop-2-enylpurin-6-yl]oxymethyl]-N-methylacetamide

N-[[2-amino-9-[(2R,4R,5R)-5-ethyl-4-methyl-3-triethylsilyloxyoxolan-2-yl]-8-oxo-7-prop-2-enylpurin-6-yl]oxymethyl]-N-methylacetamide (PubChem CID 58076094) has the molecular formula C25H42N6O5Si and a molecular weight of 534.73 g/mol. Its IUPAC name is N-[[2-amino-9-[(2R,4R,5R)-5-ethyl-4-methyl-3-triethylsilyloxyoxolan-2-yl]-8-oxo-7-prop-2-enylpurin-6-yl]oxymethyl]-N-methylacetamide.

Molecular Properties

Compound NameN-[[2-amino-9-[(2R,4R,5R)-5-ethyl-4-methyl-3-triethylsilyloxyoxolan-2-yl]-8-oxo-7-prop-2-enylpurin-6-yl]oxymethyl]-N-methylacetamide
PubChem CID58076094
Molecular FormulaC25H42N6O5Si
Molecular Weight534.73 g/mol
Exact Mass534.30
IUPAC NameN-[[2-amino-9-[(2R,4R,5R)-5-ethyl-4-methyl-3-triethylsilyloxyoxolan-2-yl]-8-oxo-7-prop-2-enylpurin-6-yl]oxymethyl]-N-methylacetamide
SMILESC=CCn1c(=O)n([C@@H]2O[C@H](CC)[C@@H](C)C2O[Si](CC)(CC)CC)c2nc(N)nc(OCN(C)C(C)=O)c21
InChIInChI=1S/C25H42N6O5Si/c1-9-14-30-19-21(27-24(26)28-22(19)34-15-29(8)17(7)32)31(25(30)33)23-20(16(6)18(10-2)35-23)36-37(11-3,12-4)13-5/h9,16,18,20,23H,1,10-15H2,2-8H3,(H2,26,27,28)/t16-,18-,20?,23-/m1/s1
InChIKeyGCMJYUWVKIADJO-OXEHACBSSA-N
XLogP3.51
TPSA126.73 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.73
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[2-amino-9-[(2R,4R,5R)-5-ethyl-4-methyl-3-triethylsilyloxyoxolan-2-yl]-8-oxo-7-prop-2-enylpurin-6-yl]oxymethyl]-N-methylacetamide?
The IUPAC name of N-[[2-amino-9-[(2R,4R,5R)-5-ethyl-4-methyl-3-triethylsilyloxyoxolan-2-yl]-8-oxo-7-prop-2-enylpurin-6-yl]oxymethyl]-N-methylacetamide (CID 58076094) is N-[[2-amino-9-[(2R,4R,5R)-5-ethyl-4-methyl-3-triethylsilyloxyoxolan-2-yl]-8-oxo-7-prop-2-enylpurin-6-yl]oxymethyl]-N-methylacetamide.
What is the SMILES notation for N-[[2-amino-9-[(2R,4R,5R)-5-ethyl-4-methyl-3-triethylsilyloxyoxolan-2-yl]-8-oxo-7-prop-2-enylpurin-6-yl]oxymethyl]-N-methylacetamide?
The canonical SMILES for N-[[2-amino-9-[(2R,4R,5R)-5-ethyl-4-methyl-3-triethylsilyloxyoxolan-2-yl]-8-oxo-7-prop-2-enylpurin-6-yl]oxymethyl]-N-methylacetamide is C=CCn1c(=O)n([C@@H]2O[C@H](CC)[C@@H](C)C2O[Si](CC)(CC)CC)c2nc(N)nc(OCN(C)C(C)=O)c21.
What is the InChIKey of N-[[2-amino-9-[(2R,4R,5R)-5-ethyl-4-methyl-3-triethylsilyloxyoxolan-2-yl]-8-oxo-7-prop-2-enylpurin-6-yl]oxymethyl]-N-methylacetamide?
The InChIKey is GCMJYUWVKIADJO-OXEHACBSSA-N. The full InChI is InChI=1S/C25H42N6O5Si/c1-9-14-30-19-21(27-24(26)28-22(19)34-15-29(8)17(7)32)31(25(30)33)23-20(16(6)18(10-2)35-23)36-37(11-3,12-4)13-5/h9,16,18,20,23H,1,10-15H2,2-8H3,(H2,26,27,28)/t16-,18-,20?,23-/m1/s1.
What are the key properties of N-[[2-amino-9-[(2R,4R,5R)-5-ethyl-4-methyl-3-triethylsilyloxyoxolan-2-yl]-8-oxo-7-prop-2-enylpurin-6-yl]oxymethyl]-N-methylacetamide?
N-[[2-amino-9-[(2R,4R,5R)-5-ethyl-4-methyl-3-triethylsilyloxyoxolan-2-yl]-8-oxo-7-prop-2-enylpurin-6-yl]oxymethyl]-N-methylacetamide has a molecular weight of 534.73 g/mol, XLogP of 3.51, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-amino-9-[(2R,4R,5R)-5-ethyl-4-methyl-3-triethylsilyloxyoxolan-2-yl]-8-oxo-7-prop-2-enylpurin-6-yl]oxymethyl]-N-methylacetamide is sourced from PubChem (CID 58076094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).