[(2S,4S,5R)-5-(6-benzamidopurin-9-yl)-2-ethyl-3-methyl-4-[(2,2,2-trifluoroacetyl)amino]oxolan-2-yl]methyl formate

C23H23F3N6O5 — CID 173464909

IUPAC[(2S,4S,5R)-5-(6-benzamidopurin-9-yl)-2-ethyl-3-methyl-4-[(2,2,2-trifluoroacetyl)amino]oxolan-2-yl]methyl formate
SMILESCC[C@]1(COC=O)O[C@@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)[C@@H](NC(=O)C(F)(F)F)C1C
InChIInChI=1S/C23H23F3N6O5/c1-3-22(9-36-12-33)13(2)15(30-21(35)23(24,25)26)20(37-22)32-11-29-16-17(27-10-28-18(16)32)31-19(34)14-7-5-4-6-8-14/h4-8,10-13,15,20H,3,9H2,1-2H3,(H,30,35)(H,27,28,31,34)/t13?,15-,20+,22+/m0/s1
InChIKeyROYKOUOYJWVNEO-RARLNWRISA-N
MW520.47 g/mol
LogP2.61
Rot. Bonds8

About [(2S,4S,5R)-5-(6-benzamidopurin-9-yl)-2-ethyl-3-methyl-4-[(2,2,2-trifluoroacetyl)amino]oxolan-2-yl]methyl formate

[(2S,4S,5R)-5-(6-benzamidopurin-9-yl)-2-ethyl-3-methyl-4-[(2,2,2-trifluoroacetyl)amino]oxolan-2-yl]methyl formate (PubChem CID 173464909) has the molecular formula C23H23F3N6O5 and a molecular weight of 520.47 g/mol. Its IUPAC name is [(2S,4S,5R)-5-(6-benzamidopurin-9-yl)-2-ethyl-3-methyl-4-[(2,2,2-trifluoroacetyl)amino]oxolan-2-yl]methyl formate.

Molecular Properties

Compound Name[(2S,4S,5R)-5-(6-benzamidopurin-9-yl)-2-ethyl-3-methyl-4-[(2,2,2-trifluoroacetyl)amino]oxolan-2-yl]methyl formate
PubChem CID173464909
Molecular FormulaC23H23F3N6O5
Molecular Weight520.47 g/mol
Exact Mass520.17
IUPAC Name[(2S,4S,5R)-5-(6-benzamidopurin-9-yl)-2-ethyl-3-methyl-4-[(2,2,2-trifluoroacetyl)amino]oxolan-2-yl]methyl formate
SMILESCC[C@]1(COC=O)O[C@@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)[C@@H](NC(=O)C(F)(F)F)C1C
InChIInChI=1S/C23H23F3N6O5/c1-3-22(9-36-12-33)13(2)15(30-21(35)23(24,25)26)20(37-22)32-11-29-16-17(27-10-28-18(16)32)31-19(34)14-7-5-4-6-8-14/h4-8,10-13,15,20H,3,9H2,1-2H3,(H,30,35)(H,27,28,31,34)/t13?,15-,20+,22+/m0/s1
InChIKeyROYKOUOYJWVNEO-RARLNWRISA-N
XLogP2.61
TPSA137.33 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.47
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

N-[(2R,3S)-5,5-diethyl-4-methyl-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]-2,2,2-trifluoroacetamide;N-[9-[(2R,3S)-5,5-diethyl-4-methyl-3-[(2,2,2-trifluoroacetyl)amino]oxolan-2-yl]purin-6-yl]benzamide
CID 160655095
N-[9-[(1R,3R,4S)-1-ethyl-7-methyl-6-methylidene-2,5-dioxabicyclo[2.2.1]heptan-3-yl]purin-6-yl]benzamide
CID 165004962
N-[9-[(2R,3S)-3-ethoxy-4-methyloxetan-2-yl]purin-6-yl]benzamide
CID 126703595
N-[9-[(4R,6R,6aS)-6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]benzamide
CID 160770893
N-[9-[(2R,3R,4R,5S)-5-(hydroxymethyl)-4-methyl-3-(trifluoromethoxy)oxolan-2-yl]purin-6-yl]benzamide
CID 174097696
N-[9-[(2R,4R,5R)-5-ethyl-4-hydroxy-3-methyloxolan-2-yl]purin-6-yl]benzamide
CID 167636315
N-[9-[(2R,3R,4R,5R)-5-ethyl-3-methoxy-4-methyloxolan-2-yl]purin-6-yl]benzamide
CID 170290375
N-[9-[(2R,3R,4R,5R)-5-(1,1-dideuterioethyl)-3-fluoro-4-methyloxolan-2-yl]purin-6-yl]benzamide
CID 165071390
N-[9-[(1R,3R,4R,7S)-7-hydroxy-1-(hydroxymethyl)-5-methoxy-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]purin-6-yl]benzamide
CID 59509649
N-[9-[(2R,3S,5S)-3-fluoro-5-(hydroxymethyl)-4-methyloxolan-2-yl]purin-6-yl]benzamide
CID 126544773
[(2R,3S,4S,5R)-5-(6-benzamidopurin-9-yl)-2-ethyl-4-fluorooxolan-3-yl] hydrogen carbonate
CID 163464988
N-[9-[(2R,3S,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]purin-6-yl]benzamide
CID 13009043

Frequently Asked Questions

What is the IUPAC name of [(2S,4S,5R)-5-(6-benzamidopurin-9-yl)-2-ethyl-3-methyl-4-[(2,2,2-trifluoroacetyl)amino]oxolan-2-yl]methyl formate?
The IUPAC name of [(2S,4S,5R)-5-(6-benzamidopurin-9-yl)-2-ethyl-3-methyl-4-[(2,2,2-trifluoroacetyl)amino]oxolan-2-yl]methyl formate (CID 173464909) is [(2S,4S,5R)-5-(6-benzamidopurin-9-yl)-2-ethyl-3-methyl-4-[(2,2,2-trifluoroacetyl)amino]oxolan-2-yl]methyl formate.
What is the SMILES notation for [(2S,4S,5R)-5-(6-benzamidopurin-9-yl)-2-ethyl-3-methyl-4-[(2,2,2-trifluoroacetyl)amino]oxolan-2-yl]methyl formate?
The canonical SMILES for [(2S,4S,5R)-5-(6-benzamidopurin-9-yl)-2-ethyl-3-methyl-4-[(2,2,2-trifluoroacetyl)amino]oxolan-2-yl]methyl formate is CC[C@]1(COC=O)O[C@@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)[C@@H](NC(=O)C(F)(F)F)C1C.
What is the InChIKey of [(2S,4S,5R)-5-(6-benzamidopurin-9-yl)-2-ethyl-3-methyl-4-[(2,2,2-trifluoroacetyl)amino]oxolan-2-yl]methyl formate?
The InChIKey is ROYKOUOYJWVNEO-RARLNWRISA-N. The full InChI is InChI=1S/C23H23F3N6O5/c1-3-22(9-36-12-33)13(2)15(30-21(35)23(24,25)26)20(37-22)32-11-29-16-17(27-10-28-18(16)32)31-19(34)14-7-5-4-6-8-14/h4-8,10-13,15,20H,3,9H2,1-2H3,(H,30,35)(H,27,28,31,34)/t13?,15-,20+,22+/m0/s1.
What are the key properties of [(2S,4S,5R)-5-(6-benzamidopurin-9-yl)-2-ethyl-3-methyl-4-[(2,2,2-trifluoroacetyl)amino]oxolan-2-yl]methyl formate?
[(2S,4S,5R)-5-(6-benzamidopurin-9-yl)-2-ethyl-3-methyl-4-[(2,2,2-trifluoroacetyl)amino]oxolan-2-yl]methyl formate has a molecular weight of 520.47 g/mol, XLogP of 2.61, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4S,5R)-5-(6-benzamidopurin-9-yl)-2-ethyl-3-methyl-4-[(2,2,2-trifluoroacetyl)amino]oxolan-2-yl]methyl formate is sourced from PubChem (CID 173464909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).