[(2R,3R,4R,5R)-3,4-diacetyloxy-5-[2-iodo-6-(4-methylphenyl)sulfonyloxypurin-9-yl]oxolan-2-yl]methyl acetate

C23H23IN4O10S — CID 22850261

IUPAC[(2R,3R,4R,5R)-3,4-diacetyloxy-5-[2-iodo-6-(4-methylphenyl)sulfonyloxypurin-9-yl]oxolan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](n2cnc3c(OS(=O)(=O)c4ccc(C)cc4)nc(I)nc32)[C@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C23H23IN4O10S/c1-11-5-7-15(8-6-11)39(32,33)38-21-17-20(26-23(24)27-21)28(10-25-17)22-19(36-14(4)31)18(35-13(3)30)16(37-22)9-34-12(2)29/h5-8,10,16,18-19,22H,9H2,1-4H3/t16-,18-,19-,22-/m1/s1
InChIKeyYWZTVFQOSOTBIF-WGQQHEPDSA-N
MW674.43 g/mol
LogP1.83
Rot. Bonds8

About [(2R,3R,4R,5R)-3,4-diacetyloxy-5-[2-iodo-6-(4-methylphenyl)sulfonyloxypurin-9-yl]oxolan-2-yl]methyl acetate

[(2R,3R,4R,5R)-3,4-diacetyloxy-5-[2-iodo-6-(4-methylphenyl)sulfonyloxypurin-9-yl]oxolan-2-yl]methyl acetate (PubChem CID 22850261) has the molecular formula C23H23IN4O10S and a molecular weight of 674.43 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-3,4-diacetyloxy-5-[2-iodo-6-(4-methylphenyl)sulfonyloxypurin-9-yl]oxolan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4R,5R)-3,4-diacetyloxy-5-[2-iodo-6-(4-methylphenyl)sulfonyloxypurin-9-yl]oxolan-2-yl]methyl acetate
PubChem CID22850261
Molecular FormulaC23H23IN4O10S
Molecular Weight674.43 g/mol
Exact Mass674.02
IUPAC Name[(2R,3R,4R,5R)-3,4-diacetyloxy-5-[2-iodo-6-(4-methylphenyl)sulfonyloxypurin-9-yl]oxolan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](n2cnc3c(OS(=O)(=O)c4ccc(C)cc4)nc(I)nc32)[C@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C23H23IN4O10S/c1-11-5-7-15(8-6-11)39(32,33)38-21-17-20(26-23(24)27-21)28(10-25-17)22-19(36-14(4)31)18(35-13(3)30)16(37-22)9-34-12(2)29/h5-8,10,16,18-19,22H,9H2,1-4H3/t16-,18-,19-,22-/m1/s1
InChIKeyYWZTVFQOSOTBIF-WGQQHEPDSA-N
XLogP1.83
TPSA175.10 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.43
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-3,4-diacetyloxy-5-[2-iodo-6-(4-methylphenyl)sulfonyloxypurin-9-yl]oxolan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4R,5R)-3,4-diacetyloxy-5-[2-iodo-6-(4-methylphenyl)sulfonyloxypurin-9-yl]oxolan-2-yl]methyl acetate (CID 22850261) is [(2R,3R,4R,5R)-3,4-diacetyloxy-5-[2-iodo-6-(4-methylphenyl)sulfonyloxypurin-9-yl]oxolan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4R,5R)-3,4-diacetyloxy-5-[2-iodo-6-(4-methylphenyl)sulfonyloxypurin-9-yl]oxolan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4R,5R)-3,4-diacetyloxy-5-[2-iodo-6-(4-methylphenyl)sulfonyloxypurin-9-yl]oxolan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](n2cnc3c(OS(=O)(=O)c4ccc(C)cc4)nc(I)nc32)[C@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3R,4R,5R)-3,4-diacetyloxy-5-[2-iodo-6-(4-methylphenyl)sulfonyloxypurin-9-yl]oxolan-2-yl]methyl acetate?
The InChIKey is YWZTVFQOSOTBIF-WGQQHEPDSA-N. The full InChI is InChI=1S/C23H23IN4O10S/c1-11-5-7-15(8-6-11)39(32,33)38-21-17-20(26-23(24)27-21)28(10-25-17)22-19(36-14(4)31)18(35-13(3)30)16(37-22)9-34-12(2)29/h5-8,10,16,18-19,22H,9H2,1-4H3/t16-,18-,19-,22-/m1/s1.
What are the key properties of [(2R,3R,4R,5R)-3,4-diacetyloxy-5-[2-iodo-6-(4-methylphenyl)sulfonyloxypurin-9-yl]oxolan-2-yl]methyl acetate?
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-[2-iodo-6-(4-methylphenyl)sulfonyloxypurin-9-yl]oxolan-2-yl]methyl acetate has a molecular weight of 674.43 g/mol, XLogP of 1.83, 8 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R)-3,4-diacetyloxy-5-[2-iodo-6-(4-methylphenyl)sulfonyloxypurin-9-yl]oxolan-2-yl]methyl acetate is sourced from PubChem (CID 22850261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).