2-amino-9-[2-[[[2-(4-methylphenyl)-2-oxoethoxy]-phenylmethoxyphosphoryl]methoxy]ethyl]-1H-purin-6-one

C24H26N5O6P — CID 136953547

IUPAC2-amino-9-[2-[[[2-(4-methylphenyl)-2-oxoethoxy]-phenylmethoxyphosphoryl]methoxy]ethyl]-1H-purin-6-one
SMILESCc1ccc(C(=O)COP(=O)(COCCn2cnc3c(=O)[nH]c(N)nc32)OCc2ccccc2)cc1
InChIInChI=1S/C24H26N5O6P/c1-17-7-9-19(10-8-17)20(30)14-35-36(32,34-13-18-5-3-2-4-6-18)16-33-12-11-29-15-26-21-22(29)27-24(25)28-23(21)31/h2-10,15H,11-14,16H2,1H3,(H3,25,27,28,31)
InChIKeyJBKGTKXBXDJJNS-UHFFFAOYSA-N
MW511.48 g/mol
LogP3.29
Rot. Bonds12

About 2-amino-9-[2-[[[2-(4-methylphenyl)-2-oxoethoxy]-phenylmethoxyphosphoryl]methoxy]ethyl]-1H-purin-6-one

2-amino-9-[2-[[[2-(4-methylphenyl)-2-oxoethoxy]-phenylmethoxyphosphoryl]methoxy]ethyl]-1H-purin-6-one (PubChem CID 136953547) has the molecular formula C24H26N5O6P and a molecular weight of 511.48 g/mol. Its IUPAC name is 2-amino-9-[2-[[[2-(4-methylphenyl)-2-oxoethoxy]-phenylmethoxyphosphoryl]methoxy]ethyl]-1H-purin-6-one.

Molecular Properties

Compound Name2-amino-9-[2-[[[2-(4-methylphenyl)-2-oxoethoxy]-phenylmethoxyphosphoryl]methoxy]ethyl]-1H-purin-6-one
PubChem CID136953547
Molecular FormulaC24H26N5O6P
Molecular Weight511.48 g/mol
Exact Mass511.16
IUPAC Name2-amino-9-[2-[[[2-(4-methylphenyl)-2-oxoethoxy]-phenylmethoxyphosphoryl]methoxy]ethyl]-1H-purin-6-one
SMILESCc1ccc(C(=O)COP(=O)(COCCn2cnc3c(=O)[nH]c(N)nc32)OCc2ccccc2)cc1
InChIInChI=1S/C24H26N5O6P/c1-17-7-9-19(10-8-17)20(30)14-35-36(32,34-13-18-5-3-2-4-6-18)16-33-12-11-29-15-26-21-22(29)27-24(25)28-23(21)31/h2-10,15H,11-14,16H2,1H3,(H3,25,27,28,31)
InChIKeyJBKGTKXBXDJJNS-UHFFFAOYSA-N
XLogP3.29
TPSA151.42 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.48
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2-amino-9-[2-[[[2-(4-methylphenyl)-2-oxoethoxy]-phenylmethoxyphosphoryl]methoxy]ethyl]-1H-purin-6-one with MolForge

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

Launch Full Analysis

Related Compounds

2-amino-9-[2-[[[2-(3-methoxy-4-methylphenyl)-2-oxoethoxy]-phenylmethoxyphosphoryl]methoxy]ethyl]-1H-purin-6-one
CID 136953560
2-amino-9-[2-[2-[phenacyloxy(phenylmethoxy)phosphoryl]ethoxy]ethyl]-1H-purin-6-one
CID 136953845
2-amino-9-[2-[[(3-chlorophenyl)methoxy-[2-(4-methoxy-3-methylphenyl)-2-oxoethoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-chlorophenyl)methoxy-[2-(4-methylphenyl)-2-oxoethoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one
CID 158273635
2-amino-9-[2-[2-[(3-fluorophenyl)methoxy-[2-(4-methylphenyl)-2-oxoethoxy]phosphoryl]ethoxy]ethyl]-1H-purin-6-one
CID 136953855
2-amino-9-[2-[[(3-bromophenyl)methoxy-(2-cyclopropyl-2-oxoethoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-bromophenyl)methoxy-[2-(3-methoxy-4-methylphenyl)-2-oxoethoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-bromophenyl)methoxy-[2-(4-methylphenyl)-2-oxoethoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-bromophenyl)methoxy-phenacyloxyphosphoryl]methoxy]ethyl]-1H-purin-6-one
CID 158741377
S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-phenylmethoxyphosphoryl]oxyethyl] 4-fluorobenzenecarbothioate
CID 137014130
[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(4-methylphenyl)methoxy]phosphoryl]oxymethyl (4-fluorophenyl) carbonate
CID 137014083
2-amino-9-[2-[[(4-methylphenyl)methoxy-[[5-(4-methylphenyl)-2-oxo-1,3-dioxol-4-yl]methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one
CID 137014441
2-amino-9-[2-[[methyl-[(4-methylphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one
CID 136953532
S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-phenylmethoxyphosphoryl]oxyethyl] 2-iodoethanethioate
CID 149375302
S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-chlorophenyl)methoxy]phosphoryl]oxyethyl] 4-methylbenzenecarbothioate
CID 136953726
2-amino-9-[2-[[[5-(4-chlorophenyl)-2-oxo-1,3-dioxol-4-yl]methoxy-phenylmethoxyphosphoryl]methoxy]ethyl]-1H-purin-6-one
CID 137014494

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[2-[[[2-(4-methylphenyl)-2-oxoethoxy]-phenylmethoxyphosphoryl]methoxy]ethyl]-1H-purin-6-one?
The IUPAC name of 2-amino-9-[2-[[[2-(4-methylphenyl)-2-oxoethoxy]-phenylmethoxyphosphoryl]methoxy]ethyl]-1H-purin-6-one (CID 136953547) is 2-amino-9-[2-[[[2-(4-methylphenyl)-2-oxoethoxy]-phenylmethoxyphosphoryl]methoxy]ethyl]-1H-purin-6-one.
What is the SMILES notation for 2-amino-9-[2-[[[2-(4-methylphenyl)-2-oxoethoxy]-phenylmethoxyphosphoryl]methoxy]ethyl]-1H-purin-6-one?
The canonical SMILES for 2-amino-9-[2-[[[2-(4-methylphenyl)-2-oxoethoxy]-phenylmethoxyphosphoryl]methoxy]ethyl]-1H-purin-6-one is Cc1ccc(C(=O)COP(=O)(COCCn2cnc3c(=O)[nH]c(N)nc32)OCc2ccccc2)cc1.
What is the InChIKey of 2-amino-9-[2-[[[2-(4-methylphenyl)-2-oxoethoxy]-phenylmethoxyphosphoryl]methoxy]ethyl]-1H-purin-6-one?
The InChIKey is JBKGTKXBXDJJNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N5O6P/c1-17-7-9-19(10-8-17)20(30)14-35-36(32,34-13-18-5-3-2-4-6-18)16-33-12-11-29-15-26-21-22(29)27-24(25)28-23(21)31/h2-10,15H,11-14,16H2,1H3,(H3,25,27,28,31).
What are the key properties of 2-amino-9-[2-[[[2-(4-methylphenyl)-2-oxoethoxy]-phenylmethoxyphosphoryl]methoxy]ethyl]-1H-purin-6-one?
2-amino-9-[2-[[[2-(4-methylphenyl)-2-oxoethoxy]-phenylmethoxyphosphoryl]methoxy]ethyl]-1H-purin-6-one has a molecular weight of 511.48 g/mol, XLogP of 3.29, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-9-[2-[[[2-(4-methylphenyl)-2-oxoethoxy]-phenylmethoxyphosphoryl]methoxy]ethyl]-1H-purin-6-one is sourced from PubChem (CID 136953547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).