methyl 4-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]sulfanylmethyl]benzoate

C19H20N4O6S — CID 3009575

IUPACmethyl 4-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]sulfanylmethyl]benzoate
SMILESCOC(=O)c1ccc(CSc2ncnc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1
InChIInChI=1S/C19H20N4O6S/c1-28-19(27)11-4-2-10(3-5-11)7-30-17-13-16(20-8-21-17)23(9-22-13)18-15(26)14(25)12(6-24)29-18/h2-5,8-9,12,14-15,18,24-26H,6-7H2,1H3/t12-,14-,15-,18-/m1/s1
InChIKeyHTRZLSASZPOFDU-SCFUHWHPSA-N
MW432.46 g/mol
LogP0.52
Rot. Bonds6

About methyl 4-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]sulfanylmethyl]benzoate

methyl 4-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]sulfanylmethyl]benzoate (PubChem CID 3009575) has the molecular formula C19H20N4O6S and a molecular weight of 432.46 g/mol. Its IUPAC name is methyl 4-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]sulfanylmethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]sulfanylmethyl]benzoate
PubChem CID3009575
Molecular FormulaC19H20N4O6S
Molecular Weight432.46 g/mol
Exact Mass432.11
IUPAC Namemethyl 4-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]sulfanylmethyl]benzoate
SMILESCOC(=O)c1ccc(CSc2ncnc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1
InChIInChI=1S/C19H20N4O6S/c1-28-19(27)11-4-2-10(3-5-11)7-30-17-13-16(20-8-21-17)23(9-22-13)18-15(26)14(25)12(6-24)29-18/h2-5,8-9,12,14-15,18,24-26H,6-7H2,1H3/t12-,14-,15-,18-/m1/s1
InChIKeyHTRZLSASZPOFDU-SCFUHWHPSA-N
XLogP0.52
TPSA139.82 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.46
LogP ≤ 50.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze methyl 4-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]sulfanylmethyl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]sulfanylmethyl]benzoate?
The IUPAC name of methyl 4-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]sulfanylmethyl]benzoate (CID 3009575) is methyl 4-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]sulfanylmethyl]benzoate.
What is the SMILES notation for methyl 4-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]sulfanylmethyl]benzoate?
The canonical SMILES for methyl 4-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]sulfanylmethyl]benzoate is COC(=O)c1ccc(CSc2ncnc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1.
What is the InChIKey of methyl 4-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]sulfanylmethyl]benzoate?
The InChIKey is HTRZLSASZPOFDU-SCFUHWHPSA-N. The full InChI is InChI=1S/C19H20N4O6S/c1-28-19(27)11-4-2-10(3-5-11)7-30-17-13-16(20-8-21-17)23(9-22-13)18-15(26)14(25)12(6-24)29-18/h2-5,8-9,12,14-15,18,24-26H,6-7H2,1H3/t12-,14-,15-,18-/m1/s1.
What are the key properties of methyl 4-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]sulfanylmethyl]benzoate?
methyl 4-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]sulfanylmethyl]benzoate has a molecular weight of 432.46 g/mol, XLogP of 0.52, 6 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]sulfanylmethyl]benzoate is sourced from PubChem (CID 3009575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).