N-[9-[(2R,4R,5R)-4-[[(1R,3S,3aS)-3-[[methyl(diphenyl)silyl]methyl]-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]oxy]-5-ethyloxolan-2-yl]purin-6-yl]benzamide

C37H41N6O4PSi — CID 158815362

IUPACN-[9-[(2R,4R,5R)-4-[[(1R,3S,3aS)-3-[[methyl(diphenyl)silyl]methyl]-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]oxy]-5-ethyloxolan-2-yl]purin-6-yl]benzamide
SMILESCC[C@H]1O[C@@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)C[C@H]1O[P@]1O[C@H](C[Si](C)(c2ccccc2)c2ccccc2)[C@@H]2CCCN21
InChIInChI=1S/C37H41N6O4PSi/c1-3-30-31(22-33(45-30)42-25-40-34-35(38-24-39-36(34)42)41-37(44)26-14-7-4-8-15-26)46-48-43-21-13-20-29(43)32(47-48)23-49(2,27-16-9-5-10-17-27)28-18-11-6-12-19-28/h4-12,14-19,24-25,29-33H,3,13,20-23H2,1-2H3,(H,38,39,41,44)/t29-,30+,31+,32+,33+,48+/m0/s1
InChIKeyIVEVOPJKEKETMH-RMDHJTNLSA-N
MW692.83 g/mol
LogP6.14
Rot. Bonds10

About N-[9-[(2R,4R,5R)-4-[[(1R,3S,3aS)-3-[[methyl(diphenyl)silyl]methyl]-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]oxy]-5-ethyloxolan-2-yl]purin-6-yl]benzamide

N-[9-[(2R,4R,5R)-4-[[(1R,3S,3aS)-3-[[methyl(diphenyl)silyl]methyl]-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]oxy]-5-ethyloxolan-2-yl]purin-6-yl]benzamide (PubChem CID 158815362) has the molecular formula C37H41N6O4PSi and a molecular weight of 692.83 g/mol. Its IUPAC name is N-[9-[(2R,4R,5R)-4-[[(1R,3S,3aS)-3-[[methyl(diphenyl)silyl]methyl]-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]oxy]-5-ethyloxolan-2-yl]purin-6-yl]benzamide.

Molecular Properties

Compound NameN-[9-[(2R,4R,5R)-4-[[(1R,3S,3aS)-3-[[methyl(diphenyl)silyl]methyl]-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]oxy]-5-ethyloxolan-2-yl]purin-6-yl]benzamide
PubChem CID158815362
Molecular FormulaC37H41N6O4PSi
Molecular Weight692.83 g/mol
Exact Mass692.27
IUPAC NameN-[9-[(2R,4R,5R)-4-[[(1R,3S,3aS)-3-[[methyl(diphenyl)silyl]methyl]-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]oxy]-5-ethyloxolan-2-yl]purin-6-yl]benzamide
SMILESCC[C@H]1O[C@@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)C[C@H]1O[P@]1O[C@H](C[Si](C)(c2ccccc2)c2ccccc2)[C@@H]2CCCN21
InChIInChI=1S/C37H41N6O4PSi/c1-3-30-31(22-33(45-30)42-25-40-34-35(38-24-39-36(34)42)41-37(44)26-14-7-4-8-15-26)46-48-43-21-13-20-29(43)32(47-48)23-49(2,27-16-9-5-10-17-27)28-18-11-6-12-19-28/h4-12,14-19,24-25,29-33H,3,13,20-23H2,1-2H3,(H,38,39,41,44)/t29-,30+,31+,32+,33+,48+/m0/s1
InChIKeyIVEVOPJKEKETMH-RMDHJTNLSA-N
XLogP6.14
TPSA103.63 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.83
LogP ≤ 56.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze N-[9-[(2R,4R,5R)-4-[[(1R,3S,3aS)-3-[[methyl(diphenyl)silyl]methyl]-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]oxy]-5-ethyloxolan-2-yl]purin-6-yl]benzamide with MolForge

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Related Compounds

N-[9-[(2R,4S,5R)-4-[[(1R,3S,3aS)-3-[[methyl(diphenyl)silyl]methyl]-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]oxy]-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-2-yl]purin-6-yl]benzamide
CID 73332004
N-[9-[(2R,4R,5R)-4-[[(1S,3S,3aS)-3-[[methyl(diphenyl)silyl]methyl]-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]oxy]-5-ethyloxolan-2-yl]-6-(2-cyanoethoxy)purin-2-yl]-2-phenoxyacetamide
CID 158121400
(1S)-1-[(2S,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrol-2-yl]-2-[methyl(diphenyl)silyl]ethanol;[(2S,6S,8S,9S)-11-chloro-10-oxa-1-aza-11-phosphatricyclo[6.3.0.02,6]undecan-9-yl]methyl-methyl-diphenylsilane;N,N-diethylethanamine;N-[9-[(2R,5R)-5-ethyl-4-hydroxyoxolan-2-yl]purin-6-yl]benzamide;N-[9-[(2R,5R)-5-ethyl-4-[[(2S,6S,8S,9S)-9-[[methyl(diphenyl)silyl]methyl]-10-oxa-1-aza-11-phosphatricyclo[6.3.0.02,6]undecan-11-yl]oxy]oxolan-2-yl]purin-6-yl]benzamide;4-methylmorpholine;trichlorophosphane
CID 167586098
[(3R,3aS)-1-chloro-3,3a,4,5,6,7-hexahydro-[1,3,2]oxazaphospholo[3,4-a]pyridin-3-yl]methyl-dicyclohexyl-methylsilane;N-[9-[(2R,5R)-4-[[(3R,3aS)-3-[[dicyclohexyl(methyl)silyl]methyl]-3,3a,4,5,6,7-hexahydro-[1,3,2]oxazaphospholo[3,4-a]pyridin-1-yl]oxy]-5-ethyloxolan-2-yl]purin-6-yl]benzamide;(1R)-2-[dicyclohexyl(methyl)silyl]-1-[(2S)-piperidin-2-yl]ethanol;N,N-diethylethanamine;N-[9-[(2R,5R)-5-ethyl-4-hydroxyoxolan-2-yl]purin-6-yl]benzamide;4-methylmorpholine;trichlorophosphane
CID 167665994
1-[(2R,5R)-4-[[(1R,3S,3aS)-3-[[methyl(diphenyl)silyl]methyl]-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]oxy]-5-ethyloxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 158752048
[(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] acetate
CID 11143769
N-[9-[(2R,3S,5R)-4-[[(1R,3S,3aS)-3-[[methyl(diphenyl)silyl]methyl]-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]oxy]-5-ethyl-3-fluorooxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 162160900
[(2R,3R,5R)-5-(6-benzamidopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] benzoate
CID 15576398
N-[9-[4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-5-ethyloxolan-2-yl]purin-6-yl]benzamide
CID 58312284
N-[9-[(2R,4S,5R)-5-(aminomethyl)-4-[tert-butyl(dimethyl)silyl]oxyoxolan-2-yl]purin-6-yl]benzamide
CID 10434796
[(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] 2-methoxyacetate
CID 10960915
N-[9-[(2R,3R,4R,5R)-5-ethyl-3-methoxy-4-methyloxolan-2-yl]purin-6-yl]benzamide
CID 170290375

Frequently Asked Questions

What is the IUPAC name of N-[9-[(2R,4R,5R)-4-[[(1R,3S,3aS)-3-[[methyl(diphenyl)silyl]methyl]-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]oxy]-5-ethyloxolan-2-yl]purin-6-yl]benzamide?
The IUPAC name of N-[9-[(2R,4R,5R)-4-[[(1R,3S,3aS)-3-[[methyl(diphenyl)silyl]methyl]-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]oxy]-5-ethyloxolan-2-yl]purin-6-yl]benzamide (CID 158815362) is N-[9-[(2R,4R,5R)-4-[[(1R,3S,3aS)-3-[[methyl(diphenyl)silyl]methyl]-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]oxy]-5-ethyloxolan-2-yl]purin-6-yl]benzamide.
What is the SMILES notation for N-[9-[(2R,4R,5R)-4-[[(1R,3S,3aS)-3-[[methyl(diphenyl)silyl]methyl]-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]oxy]-5-ethyloxolan-2-yl]purin-6-yl]benzamide?
The canonical SMILES for N-[9-[(2R,4R,5R)-4-[[(1R,3S,3aS)-3-[[methyl(diphenyl)silyl]methyl]-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]oxy]-5-ethyloxolan-2-yl]purin-6-yl]benzamide is CC[C@H]1O[C@@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)C[C@H]1O[P@]1O[C@H](C[Si](C)(c2ccccc2)c2ccccc2)[C@@H]2CCCN21.
What is the InChIKey of N-[9-[(2R,4R,5R)-4-[[(1R,3S,3aS)-3-[[methyl(diphenyl)silyl]methyl]-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]oxy]-5-ethyloxolan-2-yl]purin-6-yl]benzamide?
The InChIKey is IVEVOPJKEKETMH-RMDHJTNLSA-N. The full InChI is InChI=1S/C37H41N6O4PSi/c1-3-30-31(22-33(45-30)42-25-40-34-35(38-24-39-36(34)42)41-37(44)26-14-7-4-8-15-26)46-48-43-21-13-20-29(43)32(47-48)23-49(2,27-16-9-5-10-17-27)28-18-11-6-12-19-28/h4-12,14-19,24-25,29-33H,3,13,20-23H2,1-2H3,(H,38,39,41,44)/t29-,30+,31+,32+,33+,48+/m0/s1.
What are the key properties of N-[9-[(2R,4R,5R)-4-[[(1R,3S,3aS)-3-[[methyl(diphenyl)silyl]methyl]-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]oxy]-5-ethyloxolan-2-yl]purin-6-yl]benzamide?
N-[9-[(2R,4R,5R)-4-[[(1R,3S,3aS)-3-[[methyl(diphenyl)silyl]methyl]-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]oxy]-5-ethyloxolan-2-yl]purin-6-yl]benzamide has a molecular weight of 692.83 g/mol, XLogP of 6.14, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[9-[(2R,4R,5R)-4-[[(1R,3S,3aS)-3-[[methyl(diphenyl)silyl]methyl]-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]oxy]-5-ethyloxolan-2-yl]purin-6-yl]benzamide is sourced from PubChem (CID 158815362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).