2-(2-amino-6-chloropurin-9-yl)ethoxymethyl-[(2S)-3-octadecoxy-2-phenylmethoxypropoxy]phosphinic acid

C36H59ClN5O6P — CID 59801651

IUPAC2-(2-amino-6-chloropurin-9-yl)ethoxymethyl-[(2S)-3-octadecoxy-2-phenylmethoxypropoxy]phosphinic acid
SMILESCCCCCCCCCCCCCCCCCCOC[C@@H](COP(=O)(O)COCCn1cnc2c(Cl)nc(N)nc21)OCc1ccccc1
InChIInChI=1S/C36H59ClN5O6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-24-45-27-32(47-26-31-21-18-17-19-22-31)28-48-49(43,44)30-46-25-23-42-29-39-33-34(37)40-36(38)41-35(33)42/h17-19,21-22,29,32H,2-16,20,23-28,30H2,1H3,(H,43,44)(H2,38,40,41)/t32-/m0/s1
InChIKeyPWTBGWRMKXMETP-YTTGMZPUSA-N
MW724.32 g/mol
LogP9.10
Rot. Bonds30

About 2-(2-amino-6-chloropurin-9-yl)ethoxymethyl-[(2S)-3-octadecoxy-2-phenylmethoxypropoxy]phosphinic acid

2-(2-amino-6-chloropurin-9-yl)ethoxymethyl-[(2S)-3-octadecoxy-2-phenylmethoxypropoxy]phosphinic acid (PubChem CID 59801651) has the molecular formula C36H59ClN5O6P and a molecular weight of 724.32 g/mol. Its IUPAC name is 2-(2-amino-6-chloropurin-9-yl)ethoxymethyl-[(2S)-3-octadecoxy-2-phenylmethoxypropoxy]phosphinic acid.

Molecular Properties

Compound Name2-(2-amino-6-chloropurin-9-yl)ethoxymethyl-[(2S)-3-octadecoxy-2-phenylmethoxypropoxy]phosphinic acid
PubChem CID59801651
Molecular FormulaC36H59ClN5O6P
Molecular Weight724.32 g/mol
Exact Mass723.39
IUPAC Name2-(2-amino-6-chloropurin-9-yl)ethoxymethyl-[(2S)-3-octadecoxy-2-phenylmethoxypropoxy]phosphinic acid
SMILESCCCCCCCCCCCCCCCCCCOC[C@@H](COP(=O)(O)COCCn1cnc2c(Cl)nc(N)nc21)OCc1ccccc1
InChIInChI=1S/C36H59ClN5O6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-24-45-27-32(47-26-31-21-18-17-19-22-31)28-48-49(43,44)30-46-25-23-42-29-39-33-34(37)40-36(38)41-35(33)42/h17-19,21-22,29,32H,2-16,20,23-28,30H2,1H3,(H,43,44)(H2,38,40,41)/t32-/m0/s1
InChIKeyPWTBGWRMKXMETP-YTTGMZPUSA-N
XLogP9.10
TPSA143.84 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds30
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500724.32
LogP ≤ 59.10
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-(2-amino-6-chloropurin-9-yl)ethoxymethyl-[(2S)-3-octadecoxy-2-phenylmethoxypropoxy]phosphinic acid 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-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-(3-octadecan-2-yloxy-2-phenylmethoxypropoxy)phosphinic acid
CID 137248151
2-amino-9-[2-[[2-methoxyethoxy(phenoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[2-octadecoxyethoxy(phenylmethoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-methylphosphinic acid;2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-(2-octadecoxyethoxy)phosphinic acid;2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-(3-octadecoxy-2-phenylmethoxypropoxy)phosphinic acid
CID 159283507
2-(2-amino-6-chloropurin-9-yl)ethoxymethyl-methoxyphosphinic acid
CID 167008984
6-chloro-9-[2-(dipropoxyphosphorylmethoxy)ethyl]purin-2-amine
CID 89383791
[(2S)-1-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-(3-hexadecoxy-2-phenylmethoxypropoxy)phosphinic acid
CID 11319842
[(2S)-1-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-[(2S)-3-octadecoxy-2-phenylmethoxypropoxy]phosphinic acid
CID 11578443
2-(2-amino-6-methoxypurin-9-yl)ethoxymethyl-methylphosphinic acid;9-[2-[bis(phenylmethoxy)phosphorylmethoxy]ethyl]-6-methoxypurin-2-amine
CID 160868861
[(2R)-1-(2,6-diaminopurin-9-yl)-3-methoxypropan-2-yl]oxymethyl-(2-octadecoxyethoxy)phosphinic acid
CID 56676422
6-chloro-9-[3-[di(propan-2-yl)phosphorylmethoxy]propyl]purin-2-amine
CID 141106992
(2-chlorophenyl) [(2R)-3-octadecoxy-2-phenylmethoxypropyl] hydrogen phosphate
CID 163503630
(2R)-4-(2-amino-6-chloropurin-9-yl)-2-(phenylmethoxymethyl)butan-1-ol
CID 54040507
2-amino-9-[(1-hexoxy-3-phenylmethoxypropan-2-yl)oxymethyl]-1H-purin-6-one
CID 135745171

Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-6-chloropurin-9-yl)ethoxymethyl-[(2S)-3-octadecoxy-2-phenylmethoxypropoxy]phosphinic acid?
The IUPAC name of 2-(2-amino-6-chloropurin-9-yl)ethoxymethyl-[(2S)-3-octadecoxy-2-phenylmethoxypropoxy]phosphinic acid (CID 59801651) is 2-(2-amino-6-chloropurin-9-yl)ethoxymethyl-[(2S)-3-octadecoxy-2-phenylmethoxypropoxy]phosphinic acid.
What is the SMILES notation for 2-(2-amino-6-chloropurin-9-yl)ethoxymethyl-[(2S)-3-octadecoxy-2-phenylmethoxypropoxy]phosphinic acid?
The canonical SMILES for 2-(2-amino-6-chloropurin-9-yl)ethoxymethyl-[(2S)-3-octadecoxy-2-phenylmethoxypropoxy]phosphinic acid is CCCCCCCCCCCCCCCCCCOC[C@@H](COP(=O)(O)COCCn1cnc2c(Cl)nc(N)nc21)OCc1ccccc1.
What is the InChIKey of 2-(2-amino-6-chloropurin-9-yl)ethoxymethyl-[(2S)-3-octadecoxy-2-phenylmethoxypropoxy]phosphinic acid?
The InChIKey is PWTBGWRMKXMETP-YTTGMZPUSA-N. The full InChI is InChI=1S/C36H59ClN5O6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-24-45-27-32(47-26-31-21-18-17-19-22-31)28-48-49(43,44)30-46-25-23-42-29-39-33-34(37)40-36(38)41-35(33)42/h17-19,21-22,29,32H,2-16,20,23-28,30H2,1H3,(H,43,44)(H2,38,40,41)/t32-/m0/s1.
What are the key properties of 2-(2-amino-6-chloropurin-9-yl)ethoxymethyl-[(2S)-3-octadecoxy-2-phenylmethoxypropoxy]phosphinic acid?
2-(2-amino-6-chloropurin-9-yl)ethoxymethyl-[(2S)-3-octadecoxy-2-phenylmethoxypropoxy]phosphinic acid has a molecular weight of 724.32 g/mol, XLogP of 9.10, 30 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-6-chloropurin-9-yl)ethoxymethyl-[(2S)-3-octadecoxy-2-phenylmethoxypropoxy]phosphinic acid is sourced from PubChem (CID 59801651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).