[(2R,3R,4S,5R)-4-bromo-5-(6-methylsulfanylpurin-9-yl)-2-[(2,4,4-trimethyl-5-oxo-1,3-dioxolan-2-yl)oxymethyl]oxolan-3-yl] acetate

C19H23BrN4O7S — CID 67463726

IUPAC[(2R,3R,4S,5R)-4-bromo-5-(6-methylsulfanylpurin-9-yl)-2-[(2,4,4-trimethyl-5-oxo-1,3-dioxolan-2-yl)oxymethyl]oxolan-3-yl] acetate
SMILESCSc1ncnc2c1ncn2[C@@H]1O[C@H](COC2(C)OC(=O)C(C)(C)O2)[C@@H](OC(C)=O)[C@@H]1Br
InChIInChI=1S/C19H23BrN4O7S/c1-9(25)28-13-10(6-27-19(4)30-17(26)18(2,3)31-19)29-16(11(13)20)24-8-23-12-14(24)21-7-22-15(12)32-5/h7-8,10-11,13,16H,6H2,1-5H3/t10-,11+,13-,16-,19?/m1/s1
InChIKeyYYXNAJRRVQCLQP-NSUUWCHVSA-N
MW531.39 g/mol
LogP2.18
Rot. Bonds6

About [(2R,3R,4S,5R)-4-bromo-5-(6-methylsulfanylpurin-9-yl)-2-[(2,4,4-trimethyl-5-oxo-1,3-dioxolan-2-yl)oxymethyl]oxolan-3-yl] acetate

[(2R,3R,4S,5R)-4-bromo-5-(6-methylsulfanylpurin-9-yl)-2-[(2,4,4-trimethyl-5-oxo-1,3-dioxolan-2-yl)oxymethyl]oxolan-3-yl] acetate (PubChem CID 67463726) has the molecular formula C19H23BrN4O7S and a molecular weight of 531.39 g/mol. Its IUPAC name is [(2R,3R,4S,5R)-4-bromo-5-(6-methylsulfanylpurin-9-yl)-2-[(2,4,4-trimethyl-5-oxo-1,3-dioxolan-2-yl)oxymethyl]oxolan-3-yl] acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5R)-4-bromo-5-(6-methylsulfanylpurin-9-yl)-2-[(2,4,4-trimethyl-5-oxo-1,3-dioxolan-2-yl)oxymethyl]oxolan-3-yl] acetate
PubChem CID67463726
Molecular FormulaC19H23BrN4O7S
Molecular Weight531.39 g/mol
Exact Mass530.05
IUPAC Name[(2R,3R,4S,5R)-4-bromo-5-(6-methylsulfanylpurin-9-yl)-2-[(2,4,4-trimethyl-5-oxo-1,3-dioxolan-2-yl)oxymethyl]oxolan-3-yl] acetate
SMILESCSc1ncnc2c1ncn2[C@@H]1O[C@H](COC2(C)OC(=O)C(C)(C)O2)[C@@H](OC(C)=O)[C@@H]1Br
InChIInChI=1S/C19H23BrN4O7S/c1-9(25)28-13-10(6-27-19(4)30-17(26)18(2,3)31-19)29-16(11(13)20)24-8-23-12-14(24)21-7-22-15(12)32-5/h7-8,10-11,13,16H,6H2,1-5H3/t10-,11+,13-,16-,19?/m1/s1
InChIKeyYYXNAJRRVQCLQP-NSUUWCHVSA-N
XLogP2.18
TPSA123.89 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.39
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze [(2R,3R,4S,5R)-4-bromo-5-(6-methylsulfanylpurin-9-yl)-2-[(2,4,4-trimethyl-5-oxo-1,3-dioxolan-2-yl)oxymethyl]oxolan-3-yl] acetate with MolForge

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Launch Full Analysis

Related Compounds

(2R,3S,4R,5R)-2-ethyl-5-(6-methylsulfanylpurin-9-yl)oxolane-3,4-diol
CID 170220632
[9-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]purin-6-yl]sulfanylmethyl (2S)-2-aminopropanoate
CID 10601808
[(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
(2S,3R,4S,5R)-2-(hydroxymethyl)-5-(6-methylsulfanylpurin-9-yl)oxolane-3,4-diol
CID 7076679
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(7-methylsulfanyltriazolo[4,5-d]pyrimidin-3-yl)oxolan-2-yl]methyl acetate
CID 90671943
[(2R,3S,5R)-4-acetyloxy-5-(6-chloropurin-9-yl)-2-ethyloxolan-3-yl] acetate
CID 121443516
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-(6-methylsulfanylpurin-9-yl)oxolane-3,4-diol;hydrate
CID 21118760
[(2R,3R,4R,5R)-3-acetyloxy-5-(6-chloropurin-9-yl)-4-methoxyoxolan-2-yl]methyl acetate
CID 10872718
[(2R,3R,4R,5R)-4-acetyloxy-5-(6-chloropurin-9-yl)-2-(ethoxymethyl)oxolan-3-yl] acetate
CID 11069377
[(2S,3S,4S,5S)-5-(6-acetamidopurin-9-yl)-3,4-diacetyloxyoxolan-2-yl]methyl acetate
CID 101134697

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R)-4-bromo-5-(6-methylsulfanylpurin-9-yl)-2-[(2,4,4-trimethyl-5-oxo-1,3-dioxolan-2-yl)oxymethyl]oxolan-3-yl] acetate?
The IUPAC name of [(2R,3R,4S,5R)-4-bromo-5-(6-methylsulfanylpurin-9-yl)-2-[(2,4,4-trimethyl-5-oxo-1,3-dioxolan-2-yl)oxymethyl]oxolan-3-yl] acetate (CID 67463726) is [(2R,3R,4S,5R)-4-bromo-5-(6-methylsulfanylpurin-9-yl)-2-[(2,4,4-trimethyl-5-oxo-1,3-dioxolan-2-yl)oxymethyl]oxolan-3-yl] acetate.
What is the SMILES notation for [(2R,3R,4S,5R)-4-bromo-5-(6-methylsulfanylpurin-9-yl)-2-[(2,4,4-trimethyl-5-oxo-1,3-dioxolan-2-yl)oxymethyl]oxolan-3-yl] acetate?
The canonical SMILES for [(2R,3R,4S,5R)-4-bromo-5-(6-methylsulfanylpurin-9-yl)-2-[(2,4,4-trimethyl-5-oxo-1,3-dioxolan-2-yl)oxymethyl]oxolan-3-yl] acetate is CSc1ncnc2c1ncn2[C@@H]1O[C@H](COC2(C)OC(=O)C(C)(C)O2)[C@@H](OC(C)=O)[C@@H]1Br.
What is the InChIKey of [(2R,3R,4S,5R)-4-bromo-5-(6-methylsulfanylpurin-9-yl)-2-[(2,4,4-trimethyl-5-oxo-1,3-dioxolan-2-yl)oxymethyl]oxolan-3-yl] acetate?
The InChIKey is YYXNAJRRVQCLQP-NSUUWCHVSA-N. The full InChI is InChI=1S/C19H23BrN4O7S/c1-9(25)28-13-10(6-27-19(4)30-17(26)18(2,3)31-19)29-16(11(13)20)24-8-23-12-14(24)21-7-22-15(12)32-5/h7-8,10-11,13,16H,6H2,1-5H3/t10-,11+,13-,16-,19?/m1/s1.
What are the key properties of [(2R,3R,4S,5R)-4-bromo-5-(6-methylsulfanylpurin-9-yl)-2-[(2,4,4-trimethyl-5-oxo-1,3-dioxolan-2-yl)oxymethyl]oxolan-3-yl] acetate?
[(2R,3R,4S,5R)-4-bromo-5-(6-methylsulfanylpurin-9-yl)-2-[(2,4,4-trimethyl-5-oxo-1,3-dioxolan-2-yl)oxymethyl]oxolan-3-yl] acetate has a molecular weight of 531.39 g/mol, XLogP of 2.18, 6 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R)-4-bromo-5-(6-methylsulfanylpurin-9-yl)-2-[(2,4,4-trimethyl-5-oxo-1,3-dioxolan-2-yl)oxymethyl]oxolan-3-yl] acetate is sourced from PubChem (CID 67463726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).