octakis(2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-methyl-oxophosphanium);bis((3-chloro-4-methoxyphenyl)methanol);(3-chlorophenyl)methanol;(3-fluoro-4-methoxyphenyl)methanol;(3-fluorophenyl)methanol;bis((4-methylphenyl)methanol);pyridin-3-ylmethanol;octahydrate

C132H188Cl3F2N41O43P8+8 — CID 163862395

About octakis(2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-methyl-oxophosphanium);bis((3-chloro-4-methoxyphenyl)methanol);(3-chlorophenyl)methanol;(3-fluoro-4-methoxyphenyl)methanol;(3-fluorophenyl)methanol;bis((4-methylphenyl)methanol);pyridin-3-ylmethanol;octahydrate

octakis(2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-methyl-oxophosphanium);bis((3-chloro-4-methoxyphenyl)methanol);(3-chlorophenyl)methanol;(3-fluoro-4-methoxyphenyl)methanol;(3-fluorophenyl)methanol;bis((4-methylphenyl)methanol);pyridin-3-ylmethanol;octahydrate (PubChem CID 163862395) has the molecular formula C132H188Cl3F2N41O43P8+8 and a molecular weight of 3429.35 g/mol. Its IUPAC name is octakis(2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-methyl-oxophosphanium);bis((3-chloro-4-methoxyphenyl)methanol);(3-chlorophenyl)methanol;(3-fluoro-4-methoxyphenyl)methanol;(3-fluorophenyl)methanol;bis((4-methylphenyl)methanol);pyridin-3-ylmethanol;octahydrate.

Molecular Properties

• Compound Name: octakis(2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-methyl-oxophosphanium);bis((3-chloro-4-methoxyphenyl)methanol);(3-chlorophenyl)methanol;(3-fluoro-4-methoxyphenyl)methanol;(3-fluorophenyl)methanol;bis((4-methylphenyl)methanol);pyridin-3-ylmethanol;octahydrate
• PubChem CID: 163862395
• Molecular Formula: C132H188Cl3F2N41O43P8+8
• Molecular Weight: 3429.35 g/mol
• Exact Mass: 3426.07
• IUPAC Name: octakis(2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-methyl-oxophosphanium);bis((3-chloro-4-methoxyphenyl)methanol);(3-chlorophenyl)methanol;(3-fluoro-4-methoxyphenyl)methanol;(3-fluorophenyl)methanol;bis((4-methylphenyl)methanol);pyridin-3-ylmethanol;octahydrate
• SMILES: COc1ccc(CO)cc1Cl.COc1ccc(CO)cc1Cl.COc1ccc(CO)cc1F.C[P+](=O)COCCn1cnc2c(=O)[nH]c(N)nc21.C[P+](=O)COCCn1cnc2c(=O)[nH]c(N)nc21.C[P+](=O)COCCn1cnc2c(=O)[nH]c(N)nc21.C[P+](=O)COCCn1cnc2c(=O)[nH]c(N)nc21.C[P+](=O)COCCn1cnc2c(=O)[nH]c(N)nc21.C[P+](=O)COCCn1cnc2c(=O)[nH]c(N)nc21.C[P+](=O)COCCn1cnc2c(=O)[nH]c(N)nc21.C[P+](=O)COCCn1cnc2c(=O)[nH]c(N)nc21.Cc1ccc(CO)cc1.Cc1ccc(CO)cc1.O.O.O.O.O.O.O.O.OCc1cccc(Cl)c1.OCc1cccc(F)c1.OCc1cccnc1
• InChI: InChI=1S/8C9H12N5O3P.2C8H9ClO2.C8H9FO2.2C8H10O.C7H7ClO.C7H7FO.C6H7NO.8H2O/c8*1-18(16)5-17-3-2-14-4-11-6-7(14)12-9(10)13-8(6)15;3*1-11-8-3-2-6(5-10)4-7(8)9;2*1-7-2-4-8(6-9)5-3-7;2*8-7-3-1-2-6(4-7)5-9;8-5-6-2-1-3-7-4-6;;;;;;;;/h8*4H,2-3,5H2,1H3,(H2-,10,12,13,15);3*2-4,10H,5H2,1H3;2*2-5,9H,6H2,1H3;2*1-4,9H,5H2;1-4,8H,5H2;8*1H2/p+8
• InChIKey: RKKCGLLLINNRRD-UHFFFAOYSA-V
• XLogP: 6.17
• TPSA: 1381.54 Ų
• H-Bond Donors: 24
• H-Bond Acceptors: 68
• Rotatable Bonds: 51
• Heavy Atoms: 229
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3429.35
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	24
H-Bond Acceptors ≤ 10	68

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of octakis(2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-methyl-oxophosphanium);bis((3-chloro-4-methoxyphenyl)methanol);(3-chlorophenyl)methanol;(3-fluoro-4-methoxyphenyl)methanol;(3-fluorophenyl)methanol;bis((4-methylphenyl)methanol);pyridin-3-ylmethanol;octahydrate?

The IUPAC name of octakis(2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-methyl-oxophosphanium);bis((3-chloro-4-methoxyphenyl)methanol);(3-chlorophenyl)methanol;(3-fluoro-4-methoxyphenyl)methanol;(3-fluorophenyl)methanol;bis((4-methylphenyl)methanol);pyridin-3-ylmethanol;octahydrate (CID 163862395) is octakis(2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-methyl-oxophosphanium);bis((3-chloro-4-methoxyphenyl)methanol);(3-chlorophenyl)methanol;(3-fluoro-4-methoxyphenyl)methanol;(3-fluorophenyl)methanol;bis((4-methylphenyl)methanol);pyridin-3-ylmethanol;octahydrate.

What is the SMILES notation for octakis(2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-methyl-oxophosphanium);bis((3-chloro-4-methoxyphenyl)methanol);(3-chlorophenyl)methanol;(3-fluoro-4-methoxyphenyl)methanol;(3-fluorophenyl)methanol;bis((4-methylphenyl)methanol);pyridin-3-ylmethanol;octahydrate?

The canonical SMILES for octakis(2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-methyl-oxophosphanium);bis((3-chloro-4-methoxyphenyl)methanol);(3-chlorophenyl)methanol;(3-fluoro-4-methoxyphenyl)methanol;(3-fluorophenyl)methanol;bis((4-methylphenyl)methanol);pyridin-3-ylmethanol;octahydrate is COc1ccc(CO)cc1Cl.COc1ccc(CO)cc1Cl.COc1ccc(CO)cc1F.C[P+](=O)COCCn1cnc2c(=O)[nH]c(N)nc21.C[P+](=O)COCCn1cnc2c(=O)[nH]c(N)nc21.C[P+](=O)COCCn1cnc2c(=O)[nH]c(N)nc21.C[P+](=O)COCCn1cnc2c(=O)[nH]c(N)nc21.C[P+](=O)COCCn1cnc2c(=O)[nH]c(N)nc21.C[P+](=O)COCCn1cnc2c(=O)[nH]c(N)nc21.C[P+](=O)COCCn1cnc2c(=O)[nH]c(N)nc21.C[P+](=O)COCCn1cnc2c(=O)[nH]c(N)nc21.Cc1ccc(CO)cc1.Cc1ccc(CO)cc1.O.O.O.O.O.O.O.O.OCc1cccc(Cl)c1.OCc1cccc(F)c1.OCc1cccnc1.

What is the InChIKey of octakis(2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-methyl-oxophosphanium);bis((3-chloro-4-methoxyphenyl)methanol);(3-chlorophenyl)methanol;(3-fluoro-4-methoxyphenyl)methanol;(3-fluorophenyl)methanol;bis((4-methylphenyl)methanol);pyridin-3-ylmethanol;octahydrate?

The InChIKey is RKKCGLLLINNRRD-UHFFFAOYSA-V. The full InChI is InChI=1S/8C9H12N5O3P.2C8H9ClO2.C8H9FO2.2C8H10O.C7H7ClO.C7H7FO.C6H7NO.8H2O/c8*1-18(16)5-17-3-2-14-4-11-6-7(14)12-9(10)13-8(6)15;3*1-11-8-3-2-6(5-10)4-7(8)9;2*1-7-2-4-8(6-9)5-3-7;2*8-7-3-1-2-6(4-7)5-9;8-5-6-2-1-3-7-4-6;;;;;;;;/h8*4H,2-3,5H2,1H3,(H2-,10,12,13,15);3*2-4,10H,5H2,1H3;2*2-5,9H,6H2,1H3;2*1-4,9H,5H2;1-4,8H,5H2;8*1H2/p+8.

What are the key properties of octakis(2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-methyl-oxophosphanium);bis((3-chloro-4-methoxyphenyl)methanol);(3-chlorophenyl)methanol;(3-fluoro-4-methoxyphenyl)methanol;(3-fluorophenyl)methanol;bis((4-methylphenyl)methanol);pyridin-3-ylmethanol;octahydrate?

octakis(2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-methyl-oxophosphanium);bis((3-chloro-4-methoxyphenyl)methanol);(3-chlorophenyl)methanol;(3-fluoro-4-methoxyphenyl)methanol;(3-fluorophenyl)methanol;bis((4-methylphenyl)methanol);pyridin-3-ylmethanol;octahydrate has a molecular weight of 3429.35 g/mol, XLogP of 6.17, 51 rotatable bonds, 24 hydrogen bond donors, and 68 hydrogen bond acceptors.

Where does this data come from?

All data for octakis(2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-methyl-oxophosphanium);bis((3-chloro-4-methoxyphenyl)methanol);(3-chlorophenyl)methanol;(3-fluoro-4-methoxyphenyl)methanol;(3-fluorophenyl)methanol;bis((4-methylphenyl)methanol);pyridin-3-ylmethanol;octahydrate is sourced from PubChem (CID 163862395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).