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

C17H20N4O8 — CID 136842924

IUPAC[(2S,3S,4S,5S,6R)-4,5-diacetyloxy-2-methyl-6-(6-oxo-1H-purin-9-yl)oxan-3-yl] acetate
SMILESCC(=O)O[C@H]1[C@@H](OC(C)=O)[C@H](C)O[C@@H](n2cnc3c(=O)[nH]cnc32)[C@H]1OC(C)=O
InChIInChI=1S/C17H20N4O8/c1-7-12(27-8(2)22)13(28-9(3)23)14(29-10(4)24)17(26-7)21-6-20-11-15(21)18-5-19-16(11)25/h5-7,12-14,17H,1-4H3,(H,18,19,25)/t7-,12-,13-,14-,17+/m0/s1
InChIKeyCUGASDHZRKHJKF-WYNKBTPXSA-N
MW408.37 g/mol
LogP-0.17
Rot. Bonds4

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

[(2S,3S,4S,5S,6R)-4,5-diacetyloxy-2-methyl-6-(6-oxo-1H-purin-9-yl)oxan-3-yl] acetate (PubChem CID 136842924) has the molecular formula C17H20N4O8 and a molecular weight of 408.37 g/mol. Its IUPAC name is [(2S,3S,4S,5S,6R)-4,5-diacetyloxy-2-methyl-6-(6-oxo-1H-purin-9-yl)oxan-3-yl] acetate.

Molecular Properties

Compound Name[(2S,3S,4S,5S,6R)-4,5-diacetyloxy-2-methyl-6-(6-oxo-1H-purin-9-yl)oxan-3-yl] acetate
PubChem CID136842924
Molecular FormulaC17H20N4O8
Molecular Weight408.37 g/mol
Exact Mass408.13
IUPAC Name[(2S,3S,4S,5S,6R)-4,5-diacetyloxy-2-methyl-6-(6-oxo-1H-purin-9-yl)oxan-3-yl] acetate
SMILESCC(=O)O[C@H]1[C@@H](OC(C)=O)[C@H](C)O[C@@H](n2cnc3c(=O)[nH]cnc32)[C@H]1OC(C)=O
InChIInChI=1S/C17H20N4O8/c1-7-12(27-8(2)22)13(28-9(3)23)14(29-10(4)24)17(26-7)21-6-20-11-15(21)18-5-19-16(11)25/h5-7,12-14,17H,1-4H3,(H,18,19,25)/t7-,12-,13-,14-,17+/m0/s1
InChIKeyCUGASDHZRKHJKF-WYNKBTPXSA-N
XLogP-0.17
TPSA151.70 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.37
LogP ≤ 5-0.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

[(4S)-3,4-diacetyloxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl acetate
CID 171699525
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl acetate
CID 135467802
9-[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]-1H-purin-6-one
CID 136842745
[4-acetyloxy-3-[methyl(nitroso)amino]-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl acetate
CID 135452371
[(2R,3R,4R)-4-acetyloxy-5-(6-chloro-2-fluoropurin-9-yl)-2-methyloxolan-3-yl] acetate
CID 134229785
methyl 5-methyl-3-[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]imidazo[4,5-b]pyridine-7-carboxylate
CID 53242829
[(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
9-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]-1H-purin-6-one
CID 137217905
[(2R,3R,5R)-3-acetyloxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl acetate
CID 137278067
9-[(2S,3S,4R,5S)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-1H-purin-6-one
CID 136716934
9-[(2R,3R,4S)-5-(hydroxymethyl)-3,4-dimethyloxolan-2-yl]-1H-purin-6-one
CID 138506458
[(2R,3R,4R,5R)-3,4-bis[(4-methylbenzoyl)oxy]-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl 4-methylbenzoate
CID 135409656

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4S,5S,6R)-4,5-diacetyloxy-2-methyl-6-(6-oxo-1H-purin-9-yl)oxan-3-yl] acetate?
The IUPAC name of [(2S,3S,4S,5S,6R)-4,5-diacetyloxy-2-methyl-6-(6-oxo-1H-purin-9-yl)oxan-3-yl] acetate (CID 136842924) is [(2S,3S,4S,5S,6R)-4,5-diacetyloxy-2-methyl-6-(6-oxo-1H-purin-9-yl)oxan-3-yl] acetate.
What is the SMILES notation for [(2S,3S,4S,5S,6R)-4,5-diacetyloxy-2-methyl-6-(6-oxo-1H-purin-9-yl)oxan-3-yl] acetate?
The canonical SMILES for [(2S,3S,4S,5S,6R)-4,5-diacetyloxy-2-methyl-6-(6-oxo-1H-purin-9-yl)oxan-3-yl] acetate is CC(=O)O[C@H]1[C@@H](OC(C)=O)[C@H](C)O[C@@H](n2cnc3c(=O)[nH]cnc32)[C@H]1OC(C)=O.
What is the InChIKey of [(2S,3S,4S,5S,6R)-4,5-diacetyloxy-2-methyl-6-(6-oxo-1H-purin-9-yl)oxan-3-yl] acetate?
The InChIKey is CUGASDHZRKHJKF-WYNKBTPXSA-N. The full InChI is InChI=1S/C17H20N4O8/c1-7-12(27-8(2)22)13(28-9(3)23)14(29-10(4)24)17(26-7)21-6-20-11-15(21)18-5-19-16(11)25/h5-7,12-14,17H,1-4H3,(H,18,19,25)/t7-,12-,13-,14-,17+/m0/s1.
What are the key properties of [(2S,3S,4S,5S,6R)-4,5-diacetyloxy-2-methyl-6-(6-oxo-1H-purin-9-yl)oxan-3-yl] acetate?
[(2S,3S,4S,5S,6R)-4,5-diacetyloxy-2-methyl-6-(6-oxo-1H-purin-9-yl)oxan-3-yl] acetate has a molecular weight of 408.37 g/mol, XLogP of -0.17, 4 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4S,5S,6R)-4,5-diacetyloxy-2-methyl-6-(6-oxo-1H-purin-9-yl)oxan-3-yl] acetate is sourced from PubChem (CID 136842924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).