[(2R,3S,4R,5R,6R)-3,4-diacetyloxy-6-(6-benzamidopurin-9-yl)-5-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]methyl acetate

C26H25F3N6O9 — CID 13192089

IUPAC[(2R,3S,4R,5R,6R)-3,4-diacetyloxy-6-(6-benzamidopurin-9-yl)-5-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)[C@H](NC(=O)C(F)(F)F)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C26H25F3N6O9/c1-12(36)41-9-16-19(42-13(2)37)20(43-14(3)38)17(33-25(40)26(27,28)29)24(44-16)35-11-32-18-21(30-10-31-22(18)35)34-23(39)15-7-5-4-6-8-15/h4-8,10-11,16-17,19-20,24H,9H2,1-3H3,(H,33,40)(H,30,31,34,39)/t16-,17-,19-,20-,24-/m1/s1
InChIKeyWKKDMYPQPHLAGZ-BNCYDMKUSA-N
MW622.51 g/mol
LogP1.45
Rot. Bonds8

About [(2R,3S,4R,5R,6R)-3,4-diacetyloxy-6-(6-benzamidopurin-9-yl)-5-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]methyl acetate

[(2R,3S,4R,5R,6R)-3,4-diacetyloxy-6-(6-benzamidopurin-9-yl)-5-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]methyl acetate (PubChem CID 13192089) has the molecular formula C26H25F3N6O9 and a molecular weight of 622.51 g/mol. Its IUPAC name is [(2R,3S,4R,5R,6R)-3,4-diacetyloxy-6-(6-benzamidopurin-9-yl)-5-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S,4R,5R,6R)-3,4-diacetyloxy-6-(6-benzamidopurin-9-yl)-5-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]methyl acetate
PubChem CID13192089
Molecular FormulaC26H25F3N6O9
Molecular Weight622.51 g/mol
Exact Mass622.16
IUPAC Name[(2R,3S,4R,5R,6R)-3,4-diacetyloxy-6-(6-benzamidopurin-9-yl)-5-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)[C@H](NC(=O)C(F)(F)F)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C26H25F3N6O9/c1-12(36)41-9-16-19(42-13(2)37)20(43-14(3)38)17(33-25(40)26(27,28)29)24(44-16)35-11-32-18-21(30-10-31-22(18)35)34-23(39)15-7-5-4-6-8-15/h4-8,10-11,16-17,19-20,24H,9H2,1-3H3,(H,33,40)(H,30,31,34,39)/t16-,17-,19-,20-,24-/m1/s1
InChIKeyWKKDMYPQPHLAGZ-BNCYDMKUSA-N
XLogP1.45
TPSA189.93 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.51
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze [(2R,3S,4R,5R,6R)-3,4-diacetyloxy-6-(6-benzamidopurin-9-yl)-5-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]methyl acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R,6R)-3,4-diacetyloxy-6-(6-benzamidopurin-9-yl)-5-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3S,4R,5R,6R)-3,4-diacetyloxy-6-(6-benzamidopurin-9-yl)-5-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]methyl acetate (CID 13192089) is [(2R,3S,4R,5R,6R)-3,4-diacetyloxy-6-(6-benzamidopurin-9-yl)-5-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3S,4R,5R,6R)-3,4-diacetyloxy-6-(6-benzamidopurin-9-yl)-5-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3S,4R,5R,6R)-3,4-diacetyloxy-6-(6-benzamidopurin-9-yl)-5-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)[C@H](NC(=O)C(F)(F)F)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3S,4R,5R,6R)-3,4-diacetyloxy-6-(6-benzamidopurin-9-yl)-5-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]methyl acetate?
The InChIKey is WKKDMYPQPHLAGZ-BNCYDMKUSA-N. The full InChI is InChI=1S/C26H25F3N6O9/c1-12(36)41-9-16-19(42-13(2)37)20(43-14(3)38)17(33-25(40)26(27,28)29)24(44-16)35-11-32-18-21(30-10-31-22(18)35)34-23(39)15-7-5-4-6-8-15/h4-8,10-11,16-17,19-20,24H,9H2,1-3H3,(H,33,40)(H,30,31,34,39)/t16-,17-,19-,20-,24-/m1/s1.
What are the key properties of [(2R,3S,4R,5R,6R)-3,4-diacetyloxy-6-(6-benzamidopurin-9-yl)-5-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]methyl acetate?
[(2R,3S,4R,5R,6R)-3,4-diacetyloxy-6-(6-benzamidopurin-9-yl)-5-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]methyl acetate has a molecular weight of 622.51 g/mol, XLogP of 1.45, 8 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R,6R)-3,4-diacetyloxy-6-(6-benzamidopurin-9-yl)-5-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]methyl acetate is sourced from PubChem (CID 13192089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).