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

C135H193Cl3F3N41O43P8+8 — CID 163521448

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

tetrakis(2-(2-amino-6-methoxypurin-9-yl)ethoxymethyl-methyl-oxophosphanium);tetrakis(2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-methyl-oxophosphanium);(3-chloro-4-methoxyphenyl)methanol;bis((3-chlorophenyl)methanol);bis((3-fluoro-4-methoxyphenyl)methanol);(3-fluorophenyl)methanol;(4-methylphenyl)methanol;pyridin-3-ylmethanol;octahydrate (PubChem CID 163521448) has the molecular formula C135H193Cl3F3N41O43P8+8 and a molecular weight of 3489.42 g/mol. Its IUPAC name is tetrakis(2-(2-amino-6-methoxypurin-9-yl)ethoxymethyl-methyl-oxophosphanium);tetrakis(2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-methyl-oxophosphanium);(3-chloro-4-methoxyphenyl)methanol;bis((3-chlorophenyl)methanol);bis((3-fluoro-4-methoxyphenyl)methanol);(3-fluorophenyl)methanol;(4-methylphenyl)methanol;pyridin-3-ylmethanol;octahydrate.

Molecular Properties

• Compound Name: tetrakis(2-(2-amino-6-methoxypurin-9-yl)ethoxymethyl-methyl-oxophosphanium);tetrakis(2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-methyl-oxophosphanium);(3-chloro-4-methoxyphenyl)methanol;bis((3-chlorophenyl)methanol);bis((3-fluoro-4-methoxyphenyl)methanol);(3-fluorophenyl)methanol;(4-methylphenyl)methanol;pyridin-3-ylmethanol;octahydrate
• PubChem CID: 163521448
• Molecular Formula: C135H193Cl3F3N41O43P8+8
• Molecular Weight: 3489.42 g/mol
• Exact Mass: 3486.11
• IUPAC Name: tetrakis(2-(2-amino-6-methoxypurin-9-yl)ethoxymethyl-methyl-oxophosphanium);tetrakis(2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-methyl-oxophosphanium);(3-chloro-4-methoxyphenyl)methanol;bis((3-chlorophenyl)methanol);bis((3-fluoro-4-methoxyphenyl)methanol);(3-fluorophenyl)methanol;(4-methylphenyl)methanol;pyridin-3-ylmethanol;octahydrate
• SMILES: COc1ccc(CO)cc1Cl.COc1ccc(CO)cc1F.COc1ccc(CO)cc1F.COc1nc(N)nc2c1ncn2CCOC[P+](C)=O.COc1nc(N)nc2c1ncn2CCOC[P+](C)=O.COc1nc(N)nc2c1ncn2CCOC[P+](C)=O.COc1nc(N)nc2c1ncn2CCOC[P+](C)=O.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.O.O.O.O.O.O.O.O.OCc1cccc(Cl)c1.OCc1cccc(Cl)c1.OCc1cccc(F)c1.OCc1cccnc1
• InChI: InChI=1S/4C10H15N5O3P.4C9H12N5O3P.C8H9ClO2.2C8H9FO2.C8H10O.2C7H7ClO.C7H7FO.C6H7NO.8H2O/c4*1-17-9-7-8(13-10(11)14-9)15(5-12-7)3-4-18-6-19(2)16;4*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;1-7-2-4-8(6-9)5-3-7;3*8-7-3-1-2-6(4-7)5-9;8-5-6-2-1-3-7-4-6;;;;;;;;/h4*5H,3-4,6H2,1-2H3,(H2,11,13,14);4*4H,2-3,5H2,1H3,(H2-,10,12,13,15);3*2-4,10H,5H2,1H3;2-5,9H,6H2,1H3;3*1-4,9H,5H2;1-4,8H,5H2;8*1H2/q4*+1;;;;;;;;;;;;;;;;;;;;/p+4
• InChIKey: FZPILBZSIJMRBJ-UHFFFAOYSA-R
• XLogP: 8.87
• TPSA: 1338.58 Ų
• H-Bond Donors: 20
• H-Bond Acceptors: 72
• Rotatable Bonds: 55
• Heavy Atoms: 233
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3489.42
LogP ≤ 5	8.87
H-Bond Donors ≤ 5	20
H-Bond Acceptors ≤ 10	72

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

The IUPAC name of tetrakis(2-(2-amino-6-methoxypurin-9-yl)ethoxymethyl-methyl-oxophosphanium);tetrakis(2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-methyl-oxophosphanium);(3-chloro-4-methoxyphenyl)methanol;bis((3-chlorophenyl)methanol);bis((3-fluoro-4-methoxyphenyl)methanol);(3-fluorophenyl)methanol;(4-methylphenyl)methanol;pyridin-3-ylmethanol;octahydrate (CID 163521448) is tetrakis(2-(2-amino-6-methoxypurin-9-yl)ethoxymethyl-methyl-oxophosphanium);tetrakis(2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-methyl-oxophosphanium);(3-chloro-4-methoxyphenyl)methanol;bis((3-chlorophenyl)methanol);bis((3-fluoro-4-methoxyphenyl)methanol);(3-fluorophenyl)methanol;(4-methylphenyl)methanol;pyridin-3-ylmethanol;octahydrate.

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

The canonical SMILES for tetrakis(2-(2-amino-6-methoxypurin-9-yl)ethoxymethyl-methyl-oxophosphanium);tetrakis(2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-methyl-oxophosphanium);(3-chloro-4-methoxyphenyl)methanol;bis((3-chlorophenyl)methanol);bis((3-fluoro-4-methoxyphenyl)methanol);(3-fluorophenyl)methanol;(4-methylphenyl)methanol;pyridin-3-ylmethanol;octahydrate is COc1ccc(CO)cc1Cl.COc1ccc(CO)cc1F.COc1ccc(CO)cc1F.COc1nc(N)nc2c1ncn2CCOC[P+](C)=O.COc1nc(N)nc2c1ncn2CCOC[P+](C)=O.COc1nc(N)nc2c1ncn2CCOC[P+](C)=O.COc1nc(N)nc2c1ncn2CCOC[P+](C)=O.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.O.O.O.O.O.O.O.O.OCc1cccc(Cl)c1.OCc1cccc(Cl)c1.OCc1cccc(F)c1.OCc1cccnc1.

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

The InChIKey is FZPILBZSIJMRBJ-UHFFFAOYSA-R. The full InChI is InChI=1S/4C10H15N5O3P.4C9H12N5O3P.C8H9ClO2.2C8H9FO2.C8H10O.2C7H7ClO.C7H7FO.C6H7NO.8H2O/c4*1-17-9-7-8(13-10(11)14-9)15(5-12-7)3-4-18-6-19(2)16;4*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;1-7-2-4-8(6-9)5-3-7;3*8-7-3-1-2-6(4-7)5-9;8-5-6-2-1-3-7-4-6;;;;;;;;/h4*5H,3-4,6H2,1-2H3,(H2,11,13,14);4*4H,2-3,5H2,1H3,(H2-,10,12,13,15);3*2-4,10H,5H2,1H3;2-5,9H,6H2,1H3;3*1-4,9H,5H2;1-4,8H,5H2;8*1H2/q4*+1;;;;;;;;;;;;;;;;;;;;/p+4.

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

tetrakis(2-(2-amino-6-methoxypurin-9-yl)ethoxymethyl-methyl-oxophosphanium);tetrakis(2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-methyl-oxophosphanium);(3-chloro-4-methoxyphenyl)methanol;bis((3-chlorophenyl)methanol);bis((3-fluoro-4-methoxyphenyl)methanol);(3-fluorophenyl)methanol;(4-methylphenyl)methanol;pyridin-3-ylmethanol;octahydrate has a molecular weight of 3489.42 g/mol, XLogP of 8.87, 55 rotatable bonds, 20 hydrogen bond donors, and 72 hydrogen bond acceptors.

Where does this data come from?

All data for tetrakis(2-(2-amino-6-methoxypurin-9-yl)ethoxymethyl-methyl-oxophosphanium);tetrakis(2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-methyl-oxophosphanium);(3-chloro-4-methoxyphenyl)methanol;bis((3-chlorophenyl)methanol);bis((3-fluoro-4-methoxyphenyl)methanol);(3-fluorophenyl)methanol;(4-methylphenyl)methanol;pyridin-3-ylmethanol;octahydrate is sourced from PubChem (CID 163521448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).