ethyl 3-amino-4-[3-[6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-8-yl]sulfanyl-2-hydroxypropoxy]benzoate

C22H28N6O8S — CID 22839982

About ethyl 3-amino-4-[3-[6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-8-yl]sulfanyl-2-hydroxypropoxy]benzoate

ethyl 3-amino-4-[3-[6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-8-yl]sulfanyl-2-hydroxypropoxy]benzoate (PubChem CID 22839982) has the molecular formula C22H28N6O8S and a molecular weight of 536.57 g/mol. Its IUPAC name is ethyl 3-amino-4-[3-[6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-8-yl]sulfanyl-2-hydroxypropoxy]benzoate.

Molecular Properties

• Compound Name: ethyl 3-amino-4-[3-[6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-8-yl]sulfanyl-2-hydroxypropoxy]benzoate
• PubChem CID: 22839982
• Molecular Formula: C22H28N6O8S
• Molecular Weight: 536.57 g/mol
• Exact Mass: 536.17
• IUPAC Name: ethyl 3-amino-4-[3-[6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-8-yl]sulfanyl-2-hydroxypropoxy]benzoate
• SMILES: CCOC(=O)c1ccc(OCC(O)CSc2nc3c(N)ncnc3n2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(N)c1
• InChI: InChI=1S/C22H28N6O8S/c1-2-34-21(33)10-3-4-13(12(23)5-10)35-7-11(30)8-37-22-27-15-18(24)25-9-26-19(15)28(22)20-17(32)16(31)14(6-29)36-20/h3-5,9,11,14,16-17,20,29-32H,2,6-8,23H2,1H3,(H2,24,25,26)/t11?,14-,16-,17-,20-/m1/s1
• InChIKey: OMXYGPZYLZMNJV-CFIDXFGRSA-N
• XLogP: -0.69
• TPSA: 221.32 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	536.57
LogP ≤ 5	-0.69
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 3-amino-4-[3-[6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-8-yl]sulfanyl-2-hydroxypropoxy]benzoate?

The IUPAC name of ethyl 3-amino-4-[3-[6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-8-yl]sulfanyl-2-hydroxypropoxy]benzoate (CID 22839982) is ethyl 3-amino-4-[3-[6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-8-yl]sulfanyl-2-hydroxypropoxy]benzoate.

What is the SMILES notation for ethyl 3-amino-4-[3-[6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-8-yl]sulfanyl-2-hydroxypropoxy]benzoate?

The canonical SMILES for ethyl 3-amino-4-[3-[6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-8-yl]sulfanyl-2-hydroxypropoxy]benzoate is CCOC(=O)c1ccc(OCC(O)CSc2nc3c(N)ncnc3n2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(N)c1.

What is the InChIKey of ethyl 3-amino-4-[3-[6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-8-yl]sulfanyl-2-hydroxypropoxy]benzoate?

The InChIKey is OMXYGPZYLZMNJV-CFIDXFGRSA-N. The full InChI is InChI=1S/C22H28N6O8S/c1-2-34-21(33)10-3-4-13(12(23)5-10)35-7-11(30)8-37-22-27-15-18(24)25-9-26-19(15)28(22)20-17(32)16(31)14(6-29)36-20/h3-5,9,11,14,16-17,20,29-32H,2,6-8,23H2,1H3,(H2,24,25,26)/t11?,14-,16-,17-,20-/m1/s1.

What are the key properties of ethyl 3-amino-4-[3-[6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-8-yl]sulfanyl-2-hydroxypropoxy]benzoate?

ethyl 3-amino-4-[3-[6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-8-yl]sulfanyl-2-hydroxypropoxy]benzoate has a molecular weight of 536.57 g/mol, XLogP of -0.69, 10 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-amino-4-[3-[6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-8-yl]sulfanyl-2-hydroxypropoxy]benzoate is sourced from PubChem (CID 22839982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).