[(2R,4S,5R)-3,4-diacetyloxy-5-[2-amino-6-oxo-8-(trifluoromethyl)-1H-purin-9-yl]oxolan-2-yl]methyl acetate

C17H18F3N5O8 — CID 137003177

IUPAC[(2R,4S,5R)-3,4-diacetyloxy-5-[2-amino-6-oxo-8-(trifluoromethyl)-1H-purin-9-yl]oxolan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](n2c(C(F)(F)F)nc3c(=O)[nH]c(N)nc32)[C@@H](OC(C)=O)C1OC(C)=O
InChIInChI=1S/C17H18F3N5O8/c1-5(26)30-4-8-10(31-6(2)27)11(32-7(3)28)14(33-8)25-12-9(13(29)24-16(21)23-12)22-15(25)17(18,19)20/h8,10-11,14H,4H2,1-3H3,(H3,21,23,24,29)/t8-,10?,11+,14-/m1/s1
InChIKeyPDMXETXGBOKQKF-PODXTCKDSA-N
MW477.35 g/mol
LogP0.04
Rot. Bonds5

About [(2R,4S,5R)-3,4-diacetyloxy-5-[2-amino-6-oxo-8-(trifluoromethyl)-1H-purin-9-yl]oxolan-2-yl]methyl acetate

[(2R,4S,5R)-3,4-diacetyloxy-5-[2-amino-6-oxo-8-(trifluoromethyl)-1H-purin-9-yl]oxolan-2-yl]methyl acetate (PubChem CID 137003177) has the molecular formula C17H18F3N5O8 and a molecular weight of 477.35 g/mol. Its IUPAC name is [(2R,4S,5R)-3,4-diacetyloxy-5-[2-amino-6-oxo-8-(trifluoromethyl)-1H-purin-9-yl]oxolan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,4S,5R)-3,4-diacetyloxy-5-[2-amino-6-oxo-8-(trifluoromethyl)-1H-purin-9-yl]oxolan-2-yl]methyl acetate
PubChem CID137003177
Molecular FormulaC17H18F3N5O8
Molecular Weight477.35 g/mol
Exact Mass477.11
IUPAC Name[(2R,4S,5R)-3,4-diacetyloxy-5-[2-amino-6-oxo-8-(trifluoromethyl)-1H-purin-9-yl]oxolan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](n2c(C(F)(F)F)nc3c(=O)[nH]c(N)nc32)[C@@H](OC(C)=O)C1OC(C)=O
InChIInChI=1S/C17H18F3N5O8/c1-5(26)30-4-8-10(31-6(2)27)11(32-7(3)28)14(33-8)25-12-9(13(29)24-16(21)23-12)22-15(25)17(18,19)20/h8,10-11,14H,4H2,1-3H3,(H3,21,23,24,29)/t8-,10?,11+,14-/m1/s1
InChIKeyPDMXETXGBOKQKF-PODXTCKDSA-N
XLogP0.04
TPSA177.72 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.35
LogP ≤ 50.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3S,5R)-3,4-diacetyloxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl acetate;[(2R,3S,5R)-3,4-diacetyloxy-5-[6-oxo-8-(trifluoromethyl)-1H-purin-9-yl]oxolan-2-yl]methyl acetate;trifluoro(iodo)methane
CID 161146923
[(2R,3S,4R,5R)-3,4-diacetyloxy-5-(5-amino-7-oxo-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)oxolan-2-yl]methyl acetate
CID 135446045
[(2R,3R,4R,5R)-4-acetyloxy-5-(5-amino-2,7-dioxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-3-yl] acetate
CID 136593115
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(8-bromo-6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl acetate
CID 135462433
[3,4,5-triacetyloxy-6-(2,4-dioxopteridin-1-yl)oxan-2-yl]methyl acetate
CID 23423402
[(2R,4S,5R)-3,4-diacetyloxy-5-(2-methyl-6-oxo-8-phenyldiazenyl-1H-purin-9-yl)oxolan-2-yl]methyl acetate
CID 137104215
[(2R,3R,4R)-4-acetyloxy-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] acetate
CID 135870977
[(2R,3S,5R)-3,4-diacetyloxy-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl benzoate
CID 135978131
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(8-amino-2-methoxy-1-methyl-6-oxopurin-9-yl)oxan-2-yl]methyl acetate
CID 14332362
[(2S,3R,4S)-5-[2-amino-8-(5-methylthiophen-2-yl)-6-oxo-1H-purin-9-yl]-3,4-bis(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate
CID 154717369
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(5-amino-7-methyl-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)oxolan-2-yl]methyl acetate
CID 59346356
[(2R,3R,5R)-3,4-diacetyloxy-5-(5-amino-7-methyl-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)oxolan-2-yl]methyl acetate
CID 59644814

Frequently Asked Questions

What is the IUPAC name of [(2R,4S,5R)-3,4-diacetyloxy-5-[2-amino-6-oxo-8-(trifluoromethyl)-1H-purin-9-yl]oxolan-2-yl]methyl acetate?
The IUPAC name of [(2R,4S,5R)-3,4-diacetyloxy-5-[2-amino-6-oxo-8-(trifluoromethyl)-1H-purin-9-yl]oxolan-2-yl]methyl acetate (CID 137003177) is [(2R,4S,5R)-3,4-diacetyloxy-5-[2-amino-6-oxo-8-(trifluoromethyl)-1H-purin-9-yl]oxolan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,4S,5R)-3,4-diacetyloxy-5-[2-amino-6-oxo-8-(trifluoromethyl)-1H-purin-9-yl]oxolan-2-yl]methyl acetate?
The canonical SMILES for [(2R,4S,5R)-3,4-diacetyloxy-5-[2-amino-6-oxo-8-(trifluoromethyl)-1H-purin-9-yl]oxolan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](n2c(C(F)(F)F)nc3c(=O)[nH]c(N)nc32)[C@@H](OC(C)=O)C1OC(C)=O.
What is the InChIKey of [(2R,4S,5R)-3,4-diacetyloxy-5-[2-amino-6-oxo-8-(trifluoromethyl)-1H-purin-9-yl]oxolan-2-yl]methyl acetate?
The InChIKey is PDMXETXGBOKQKF-PODXTCKDSA-N. The full InChI is InChI=1S/C17H18F3N5O8/c1-5(26)30-4-8-10(31-6(2)27)11(32-7(3)28)14(33-8)25-12-9(13(29)24-16(21)23-12)22-15(25)17(18,19)20/h8,10-11,14H,4H2,1-3H3,(H3,21,23,24,29)/t8-,10?,11+,14-/m1/s1.
What are the key properties of [(2R,4S,5R)-3,4-diacetyloxy-5-[2-amino-6-oxo-8-(trifluoromethyl)-1H-purin-9-yl]oxolan-2-yl]methyl acetate?
[(2R,4S,5R)-3,4-diacetyloxy-5-[2-amino-6-oxo-8-(trifluoromethyl)-1H-purin-9-yl]oxolan-2-yl]methyl acetate has a molecular weight of 477.35 g/mol, XLogP of 0.04, 5 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4S,5R)-3,4-diacetyloxy-5-[2-amino-6-oxo-8-(trifluoromethyl)-1H-purin-9-yl]oxolan-2-yl]methyl acetate is sourced from PubChem (CID 137003177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).