[(2R,3S,4R,5R,6R)-6-(2-acetamido-6-oxo-1H-purin-7-yl)-3,4-diacetyloxy-5-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]methyl acetate

C21H23F3N6O10 — CID 136738133

IUPAC[(2R,3S,4R,5R,6R)-6-(2-acetamido-6-oxo-1H-purin-7-yl)-3,4-diacetyloxy-5-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]methyl acetate
SMILESCC(=O)Nc1nc2ncn([C@@H]3O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]3NC(=O)C(F)(F)F)c2c(=O)[nH]1
InChIInChI=1S/C21H23F3N6O10/c1-7(31)26-20-28-16-13(17(35)29-20)30(6-25-16)18-12(27-19(36)21(22,23)24)15(39-10(4)34)14(38-9(3)33)11(40-18)5-37-8(2)32/h6,11-12,14-15,18H,5H2,1-4H3,(H,27,36)(H2,26,28,29,31,35)/t11-,12-,14-,15-,18-/m1/s1
InChIKeyFBFPQSADGJSMRJ-AJKMGBEJSA-N
MW576.44 g/mol
LogP-0.55
Rot. Bonds7

About [(2R,3S,4R,5R,6R)-6-(2-acetamido-6-oxo-1H-purin-7-yl)-3,4-diacetyloxy-5-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]methyl acetate

[(2R,3S,4R,5R,6R)-6-(2-acetamido-6-oxo-1H-purin-7-yl)-3,4-diacetyloxy-5-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]methyl acetate (PubChem CID 136738133) has the molecular formula C21H23F3N6O10 and a molecular weight of 576.44 g/mol. Its IUPAC name is [(2R,3S,4R,5R,6R)-6-(2-acetamido-6-oxo-1H-purin-7-yl)-3,4-diacetyloxy-5-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S,4R,5R,6R)-6-(2-acetamido-6-oxo-1H-purin-7-yl)-3,4-diacetyloxy-5-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]methyl acetate
PubChem CID136738133
Molecular FormulaC21H23F3N6O10
Molecular Weight576.44 g/mol
Exact Mass576.14
IUPAC Name[(2R,3S,4R,5R,6R)-6-(2-acetamido-6-oxo-1H-purin-7-yl)-3,4-diacetyloxy-5-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]methyl acetate
SMILESCC(=O)Nc1nc2ncn([C@@H]3O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]3NC(=O)C(F)(F)F)c2c(=O)[nH]1
InChIInChI=1S/C21H23F3N6O10/c1-7(31)26-20-28-16-13(17(35)29-20)30(6-25-16)18-12(27-19(36)21(22,23)24)15(39-10(4)34)14(38-9(3)33)11(40-18)5-37-8(2)32/h6,11-12,14-15,18H,5H2,1-4H3,(H,27,36)(H2,26,28,29,31,35)/t11-,12-,14-,15-,18-/m1/s1
InChIKeyFBFPQSADGJSMRJ-AJKMGBEJSA-N
XLogP-0.55
TPSA209.90 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.44
LogP ≤ 5-0.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze [(2R,3S,4R,5R,6R)-6-(2-acetamido-6-oxo-1H-purin-7-yl)-3,4-diacetyloxy-5-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]methyl acetate with MolForge

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Related Compounds

[(2S,3R,4R,5S)-3,4-diacetyloxy-5-(6-oxo-1H-purin-7-yl)oxolan-2-yl]methyl acetate
CID 136683516
[(2R,3R,3aS,6S,6aS)-2-(2-acetamido-6-oxo-1H-purin-7-yl)-6-acetyloxy-5-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-3-yl] acetate
CID 137048396
methyl 2-acetamido-7-[(2R,3S,4S,5R)-3-acetamido-4-acetyloxy-5-(acetyloxymethyl)oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
CID 136830249
[(2R,3R,4R,5R)-5-(2-acetamido-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-3,4-diacetyloxyoxolan-2-yl]methyl acetate
CID 135713046
[3,4-diacetyloxy-6-fluoro-5-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]methyl acetate
CID 4119878
[(3S,4R)-3,4,6-triacetyloxy-5-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]methyl acetate
CID 89000497
[(2R,3S,4R,5R,6S)-3,4,6-triacetyloxy-5-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]methyl acetate
CID 10623108
[(2S,3R,4R,5R,6R)-3,4,6-triacetyloxy-5-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]methyl acetate
CID 124724036
[(2R,3R,4R,5R,6R)-3,4-diacetyloxy-6-bromo-5-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]methyl acetate
CID 13192071
[3,4-diacetyloxy-6-methoxy-5-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]methyl acetate
CID 3968415
[(2R,3S,5S)-5-(2-acetamido-6-oxo-1H-purin-9-yl)-3-acetyloxyoxolan-2-yl]methyl acetate
CID 136756446
[(2R,5R)-3-acetyloxy-5-[2-(ethylamino)-6-oxo-1H-purin-9-yl]-4-methoxyoxolan-2-yl]methyl acetate
CID 144981924

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R,6R)-6-(2-acetamido-6-oxo-1H-purin-7-yl)-3,4-diacetyloxy-5-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3S,4R,5R,6R)-6-(2-acetamido-6-oxo-1H-purin-7-yl)-3,4-diacetyloxy-5-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]methyl acetate (CID 136738133) is [(2R,3S,4R,5R,6R)-6-(2-acetamido-6-oxo-1H-purin-7-yl)-3,4-diacetyloxy-5-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3S,4R,5R,6R)-6-(2-acetamido-6-oxo-1H-purin-7-yl)-3,4-diacetyloxy-5-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3S,4R,5R,6R)-6-(2-acetamido-6-oxo-1H-purin-7-yl)-3,4-diacetyloxy-5-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]methyl acetate is CC(=O)Nc1nc2ncn([C@@H]3O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]3NC(=O)C(F)(F)F)c2c(=O)[nH]1.
What is the InChIKey of [(2R,3S,4R,5R,6R)-6-(2-acetamido-6-oxo-1H-purin-7-yl)-3,4-diacetyloxy-5-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]methyl acetate?
The InChIKey is FBFPQSADGJSMRJ-AJKMGBEJSA-N. The full InChI is InChI=1S/C21H23F3N6O10/c1-7(31)26-20-28-16-13(17(35)29-20)30(6-25-16)18-12(27-19(36)21(22,23)24)15(39-10(4)34)14(38-9(3)33)11(40-18)5-37-8(2)32/h6,11-12,14-15,18H,5H2,1-4H3,(H,27,36)(H2,26,28,29,31,35)/t11-,12-,14-,15-,18-/m1/s1.
What are the key properties of [(2R,3S,4R,5R,6R)-6-(2-acetamido-6-oxo-1H-purin-7-yl)-3,4-diacetyloxy-5-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]methyl acetate?
[(2R,3S,4R,5R,6R)-6-(2-acetamido-6-oxo-1H-purin-7-yl)-3,4-diacetyloxy-5-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]methyl acetate has a molecular weight of 576.44 g/mol, XLogP of -0.55, 7 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R,6R)-6-(2-acetamido-6-oxo-1H-purin-7-yl)-3,4-diacetyloxy-5-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]methyl acetate is sourced from PubChem (CID 136738133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).