tetrakis(1-[4-[4-[6-amino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-8-yl]phenyl]phenyl]ethanone);methanol;hydrate

C101H114N20O22 — CID 139184635

About tetrakis(1-[4-[4-[6-amino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-8-yl]phenyl]phenyl]ethanone);methanol;hydrate

tetrakis(1-[4-[4-[6-amino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-8-yl]phenyl]phenyl]ethanone);methanol;hydrate (PubChem CID 139184635) has the molecular formula C101H114N20O22 and a molecular weight of 1960.14 g/mol. Its IUPAC name is tetrakis(1-[4-[4-[6-amino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-8-yl]phenyl]phenyl]ethanone);methanol;hydrate.

Molecular Properties

• Compound Name: tetrakis(1-[4-[4-[6-amino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-8-yl]phenyl]phenyl]ethanone);methanol;hydrate
• PubChem CID: 139184635
• Molecular Formula: C101H114N20O22
• Molecular Weight: 1960.14 g/mol
• Exact Mass: 1958.84
• IUPAC Name: tetrakis(1-[4-[4-[6-amino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-8-yl]phenyl]phenyl]ethanone);methanol;hydrate
• SMILES: CC(=O)c1ccc(-c2ccc(-c3nc4c(N)ncnc4n3[C@H]3C[C@H](O)[C@@H](CO)O3)cc2)cc1.CC(=O)c1ccc(-c2ccc(-c3nc4c(N)ncnc4n3[C@H]3C[C@H](O)[C@@H](CO)O3)cc2)cc1.CC(=O)c1ccc(-c2ccc(-c3nc4c(N)ncnc4n3[C@H]3C[C@H](O)[C@@H](CO)O3)cc2)cc1.CC(=O)c1ccc(-c2ccc(-c3nc4c(N)ncnc4n3[C@H]3C[C@H](O)[C@@H](CO)O3)cc2)cc1.CO.CO.CO.CO.CO.O
• InChI: InChI=1S/4C24H23N5O4.5CH4O.H2O/c4*1-13(31)14-2-4-15(5-3-14)16-6-8-17(9-7-16)23-28-21-22(25)26-12-27-24(21)29(23)20-10-18(32)19(11-30)33-20;5*1-2;/h4*2-9,12,18-20,30,32H,10-11H2,1H3,(H2,25,26,27);5*2H,1H3;1H2/t4*18-,19+,20+;;;;;;/m0000....../s1
• InChIKey: QLSJZKAMWFCADY-STZMIPLRSA-N
• XLogP: 7.56
• TPSA: 678.17 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 41
• Rotatable Bonds: 20
• Heavy Atoms: 143
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1960.14
LogP ≤ 5	7.56
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	41

Frequently Asked Questions

What is the IUPAC name of tetrakis(1-[4-[4-[6-amino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-8-yl]phenyl]phenyl]ethanone);methanol;hydrate?

The IUPAC name of tetrakis(1-[4-[4-[6-amino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-8-yl]phenyl]phenyl]ethanone);methanol;hydrate (CID 139184635) is tetrakis(1-[4-[4-[6-amino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-8-yl]phenyl]phenyl]ethanone);methanol;hydrate.

What is the SMILES notation for tetrakis(1-[4-[4-[6-amino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-8-yl]phenyl]phenyl]ethanone);methanol;hydrate?

The canonical SMILES for tetrakis(1-[4-[4-[6-amino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-8-yl]phenyl]phenyl]ethanone);methanol;hydrate is CC(=O)c1ccc(-c2ccc(-c3nc4c(N)ncnc4n3[C@H]3C[C@H](O)[C@@H](CO)O3)cc2)cc1.CC(=O)c1ccc(-c2ccc(-c3nc4c(N)ncnc4n3[C@H]3C[C@H](O)[C@@H](CO)O3)cc2)cc1.CC(=O)c1ccc(-c2ccc(-c3nc4c(N)ncnc4n3[C@H]3C[C@H](O)[C@@H](CO)O3)cc2)cc1.CC(=O)c1ccc(-c2ccc(-c3nc4c(N)ncnc4n3[C@H]3C[C@H](O)[C@@H](CO)O3)cc2)cc1.CO.CO.CO.CO.CO.O.

What is the InChIKey of tetrakis(1-[4-[4-[6-amino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-8-yl]phenyl]phenyl]ethanone);methanol;hydrate?

The InChIKey is QLSJZKAMWFCADY-STZMIPLRSA-N. The full InChI is InChI=1S/4C24H23N5O4.5CH4O.H2O/c4*1-13(31)14-2-4-15(5-3-14)16-6-8-17(9-7-16)23-28-21-22(25)26-12-27-24(21)29(23)20-10-18(32)19(11-30)33-20;5*1-2;/h4*2-9,12,18-20,30,32H,10-11H2,1H3,(H2,25,26,27);5*2H,1H3;1H2/t4*18-,19+,20+;;;;;;/m0000....../s1.

What are the key properties of tetrakis(1-[4-[4-[6-amino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-8-yl]phenyl]phenyl]ethanone);methanol;hydrate?

tetrakis(1-[4-[4-[6-amino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-8-yl]phenyl]phenyl]ethanone);methanol;hydrate has a molecular weight of 1960.14 g/mol, XLogP of 7.56, 20 rotatable bonds, 17 hydrogen bond donors, and 41 hydrogen bond acceptors.

Where does this data come from?

All data for tetrakis(1-[4-[4-[6-amino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-8-yl]phenyl]phenyl]ethanone);methanol;hydrate is sourced from PubChem (CID 139184635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).