2-amino-9-[2-[[2-octadecoxyethoxy(phenoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one

C34H56N5O6P — CID 136640915

IUPAC2-amino-9-[2-[[2-octadecoxyethoxy(phenoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one
SMILESCCCCCCCCCCCCCCCCCCOCCOP(=O)(COCCn1cnc2c(=O)[nH]c(N)nc21)Oc1ccccc1
InChIInChI=1S/C34H56N5O6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-24-42-26-27-44-46(41,45-30-21-18-17-19-22-30)29-43-25-23-39-28-36-31-32(39)37-34(35)38-33(31)40/h17-19,21-22,28H,2-16,20,23-27,29H2,1H3,(H3,35,37,38,40)
InChIKeyKBKXJTLVQFTKCW-UHFFFAOYSA-N
MW661.83 g/mol
LogP8.24
Rot. Bonds28

About 2-amino-9-[2-[[2-octadecoxyethoxy(phenoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one

2-amino-9-[2-[[2-octadecoxyethoxy(phenoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one (PubChem CID 136640915) has the molecular formula C34H56N5O6P and a molecular weight of 661.83 g/mol. Its IUPAC name is 2-amino-9-[2-[[2-octadecoxyethoxy(phenoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one.

Molecular Properties

Compound Name2-amino-9-[2-[[2-octadecoxyethoxy(phenoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one
PubChem CID136640915
Molecular FormulaC34H56N5O6P
Molecular Weight661.83 g/mol
Exact Mass661.40
IUPAC Name2-amino-9-[2-[[2-octadecoxyethoxy(phenoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one
SMILESCCCCCCCCCCCCCCCCCCOCCOP(=O)(COCCn1cnc2c(=O)[nH]c(N)nc21)Oc1ccccc1
InChIInChI=1S/C34H56N5O6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-24-42-26-27-44-46(41,45-30-21-18-17-19-22-30)29-43-25-23-39-28-36-31-32(39)37-34(35)38-33(31)40/h17-19,21-22,28H,2-16,20,23-27,29H2,1H3,(H3,35,37,38,40)
InChIKeyKBKXJTLVQFTKCW-UHFFFAOYSA-N
XLogP8.24
TPSA143.58 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds28
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.83
LogP ≤ 58.24
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-octadecoxyethoxy(phenoxy)phosphoryl]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-[[naphthalen-1-yloxy(2-octadecoxyethoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one
CID 136640911
2-amino-9-[2-[[(3-chlorophenyl)methoxy-(2-octadecoxyethoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one
CID 136953834
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-amino-9-[2-[[(3-chloro-4-methoxyphenyl)methoxy-(2-octadecoxyethoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one
CID 136953830
2-amino-9-[2-[[methoxy(phenoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one;9-[2-[[methoxy(phenoxy)phosphoryl]methoxy]ethyl]purin-6-amine;9-[2-[[methoxy(phenoxy)phosphoryl]methoxy]ethyl]purine-2,6-diamine
CID 161200030
S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-phenylmethoxyphosphoryl]oxyethyl] 2-iodoethanethioate
CID 149375302
2-amino-9-octyl-1H-purin-6-one
CID 135415590
2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-(2-methoxyethoxy)phosphinic acid
CID 136953841
[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-methoxyphosphoryl] dimethyl phosphate
CID 143349879
2-amino-9-[2-[[[2-(4-methylphenyl)-2-oxoethoxy]-phenylmethoxyphosphoryl]methoxy]ethyl]-1H-purin-6-one
CID 136953547
2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethyl (2-hydroxy-3-octadecoxypropyl) hydrogen phosphate
CID 135487859
9-[(2R)-2-[[2-octadecoxyethoxy(phenoxy)phosphoryl]methoxy]propyl]purin-6-amine
CID 90429193

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[2-[[2-octadecoxyethoxy(phenoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one?
The IUPAC name of 2-amino-9-[2-[[2-octadecoxyethoxy(phenoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one (CID 136640915) is 2-amino-9-[2-[[2-octadecoxyethoxy(phenoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one.
What is the SMILES notation for 2-amino-9-[2-[[2-octadecoxyethoxy(phenoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one?
The canonical SMILES for 2-amino-9-[2-[[2-octadecoxyethoxy(phenoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one is CCCCCCCCCCCCCCCCCCOCCOP(=O)(COCCn1cnc2c(=O)[nH]c(N)nc21)Oc1ccccc1.
What is the InChIKey of 2-amino-9-[2-[[2-octadecoxyethoxy(phenoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one?
The InChIKey is KBKXJTLVQFTKCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H56N5O6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-24-42-26-27-44-46(41,45-30-21-18-17-19-22-30)29-43-25-23-39-28-36-31-32(39)37-34(35)38-33(31)40/h17-19,21-22,28H,2-16,20,23-27,29H2,1H3,(H3,35,37,38,40).
What are the key properties of 2-amino-9-[2-[[2-octadecoxyethoxy(phenoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one?
2-amino-9-[2-[[2-octadecoxyethoxy(phenoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one has a molecular weight of 661.83 g/mol, XLogP of 8.24, 28 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-octadecoxyethoxy(phenoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one is sourced from PubChem (CID 136640915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).