[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(7-methylsulfanyltriazolo[4,5-d]pyrimidin-3-yl)oxolan-2-yl]methyl acetate

C16H19N5O7S — CID 90671943

IUPAC[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(7-methylsulfanyltriazolo[4,5-d]pyrimidin-3-yl)oxolan-2-yl]methyl acetate
SMILESCSc1ncnc2c1nnn2[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C16H19N5O7S/c1-7(22)25-5-10-12(26-8(2)23)13(27-9(3)24)16(28-10)21-14-11(19-20-21)15(29-4)18-6-17-14/h6,10,12-13,16H,5H2,1-4H3/t10-,12-,13-,16-/m1/s1
InChIKeySZMPBDYAJIZZBE-XNIJJKJLSA-N
MW425.42 g/mol
LogP0.27
Rot. Bonds6

About [(2R,3R,4R,5R)-3,4-diacetyloxy-5-(7-methylsulfanyltriazolo[4,5-d]pyrimidin-3-yl)oxolan-2-yl]methyl acetate

[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(7-methylsulfanyltriazolo[4,5-d]pyrimidin-3-yl)oxolan-2-yl]methyl acetate (PubChem CID 90671943) has the molecular formula C16H19N5O7S and a molecular weight of 425.42 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-3,4-diacetyloxy-5-(7-methylsulfanyltriazolo[4,5-d]pyrimidin-3-yl)oxolan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(7-methylsulfanyltriazolo[4,5-d]pyrimidin-3-yl)oxolan-2-yl]methyl acetate
PubChem CID90671943
Molecular FormulaC16H19N5O7S
Molecular Weight425.42 g/mol
Exact Mass425.10
IUPAC Name[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(7-methylsulfanyltriazolo[4,5-d]pyrimidin-3-yl)oxolan-2-yl]methyl acetate
SMILESCSc1ncnc2c1nnn2[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C16H19N5O7S/c1-7(22)25-5-10-12(26-8(2)23)13(27-9(3)24)16(28-10)21-14-11(19-20-21)15(29-4)18-6-17-14/h6,10,12-13,16H,5H2,1-4H3/t10-,12-,13-,16-/m1/s1
InChIKeySZMPBDYAJIZZBE-XNIJJKJLSA-N
XLogP0.27
TPSA144.62 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.42
LogP ≤ 50.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methyl acetate
CID 10249924
[(2R,3S,4R,5R)-3,4-diacetyloxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methyl acetate
CID 13109686
[(2R,3R,4R,5S)-3,4-diacetyloxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methyl acetate
CID 40806590
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 153295293
[9-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]purin-6-yl]sulfanylmethyl (2S)-2-aminopropanoate
CID 10601808
[(2S,3S,4S,5S)-5-(6-acetamidopurin-9-yl)-3,4-diacetyloxyoxolan-2-yl]methyl acetate
CID 101134697
[(2S,3S,4S,5S,6R)-3,4,5-triacetyloxy-6-(6-methyl-5,7-dioxo-4H-triazolo[4,5-d]pyrimidin-3-yl)oxan-2-yl]methyl acetate
CID 136704937
methyl 2-[(3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboxylate
CID 91239325
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-[6-(diethylamino)purin-9-yl]oxolan-2-yl]methyl acetate
CID 11730055
[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-[tert-butyl(dimethyl)silyl]-5-(trifluoromethyl)triazol-1-yl]oxan-2-yl]methyl acetate
CID 53230978
[3,4-diacetyloxy-5-[7-amino-5-(2-amino-2-oxoethyl)-4-oxopyrazolo[4,5-d]triazin-3-yl]oxolan-2-yl]methyl acetate
CID 162466620
[3,4-diacetyloxy-5-(6-azidopurin-9-yl)oxolan-2-yl]methyl acetate
CID 85115631

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-3,4-diacetyloxy-5-(7-methylsulfanyltriazolo[4,5-d]pyrimidin-3-yl)oxolan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4R,5R)-3,4-diacetyloxy-5-(7-methylsulfanyltriazolo[4,5-d]pyrimidin-3-yl)oxolan-2-yl]methyl acetate (CID 90671943) is [(2R,3R,4R,5R)-3,4-diacetyloxy-5-(7-methylsulfanyltriazolo[4,5-d]pyrimidin-3-yl)oxolan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4R,5R)-3,4-diacetyloxy-5-(7-methylsulfanyltriazolo[4,5-d]pyrimidin-3-yl)oxolan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4R,5R)-3,4-diacetyloxy-5-(7-methylsulfanyltriazolo[4,5-d]pyrimidin-3-yl)oxolan-2-yl]methyl acetate is CSc1ncnc2c1nnn2[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O.
What is the InChIKey of [(2R,3R,4R,5R)-3,4-diacetyloxy-5-(7-methylsulfanyltriazolo[4,5-d]pyrimidin-3-yl)oxolan-2-yl]methyl acetate?
The InChIKey is SZMPBDYAJIZZBE-XNIJJKJLSA-N. The full InChI is InChI=1S/C16H19N5O7S/c1-7(22)25-5-10-12(26-8(2)23)13(27-9(3)24)16(28-10)21-14-11(19-20-21)15(29-4)18-6-17-14/h6,10,12-13,16H,5H2,1-4H3/t10-,12-,13-,16-/m1/s1.
What are the key properties of [(2R,3R,4R,5R)-3,4-diacetyloxy-5-(7-methylsulfanyltriazolo[4,5-d]pyrimidin-3-yl)oxolan-2-yl]methyl acetate?
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(7-methylsulfanyltriazolo[4,5-d]pyrimidin-3-yl)oxolan-2-yl]methyl acetate has a molecular weight of 425.42 g/mol, XLogP of 0.27, 6 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R)-3,4-diacetyloxy-5-(7-methylsulfanyltriazolo[4,5-d]pyrimidin-3-yl)oxolan-2-yl]methyl acetate is sourced from PubChem (CID 90671943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).