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

C38H58N5O6P — CID 136640911

IUPAC2-amino-9-[2-[[naphthalen-1-yloxy(2-octadecoxyethoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one
SMILESCCCCCCCCCCCCCCCCCCOCCOP(=O)(COCCn1cnc2c(=O)[nH]c(N)nc21)Oc1cccc2ccccc12
InChIInChI=1S/C38H58N5O6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-26-46-28-29-48-50(45,49-34-24-20-22-32-21-17-18-23-33(32)34)31-47-27-25-43-30-40-35-36(43)41-38(39)42-37(35)44/h17-18,20-24,30H,2-16,19,25-29,31H2,1H3,(H3,39,41,42,44)
InChIKeyWZPMRDCMJWMBBR-UHFFFAOYSA-N
MW711.89 g/mol
LogP9.40
Rot. Bonds28

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

2-amino-9-[2-[[naphthalen-1-yloxy(2-octadecoxyethoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one (PubChem CID 136640911) has the molecular formula C38H58N5O6P and a molecular weight of 711.89 g/mol. Its IUPAC name is 2-amino-9-[2-[[naphthalen-1-yloxy(2-octadecoxyethoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one.

Molecular Properties

Compound Name2-amino-9-[2-[[naphthalen-1-yloxy(2-octadecoxyethoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one
PubChem CID136640911
Molecular FormulaC38H58N5O6P
Molecular Weight711.89 g/mol
Exact Mass711.41
IUPAC Name2-amino-9-[2-[[naphthalen-1-yloxy(2-octadecoxyethoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one
SMILESCCCCCCCCCCCCCCCCCCOCCOP(=O)(COCCn1cnc2c(=O)[nH]c(N)nc21)Oc1cccc2ccccc12
InChIInChI=1S/C38H58N5O6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-26-46-28-29-48-50(45,49-34-24-20-22-32-21-17-18-23-33(32)34)31-47-27-25-43-30-40-35-36(43)41-38(39)42-37(35)44/h17-18,20-24,30H,2-16,19,25-29,31H2,1H3,(H3,39,41,42,44)
InChIKeyWZPMRDCMJWMBBR-UHFFFAOYSA-N
XLogP9.40
TPSA143.58 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds28
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500711.89
LogP ≤ 59.40
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-[[naphthalen-1-yloxy(2-octadecoxyethoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one with MolForge

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Related Compounds

2-amino-9-[2-[[2-octadecoxyethoxy(phenoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one
CID 136640915
2-amino-9-[2-[[(3-chlorophenyl)methoxy-(2-octadecoxyethoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one
CID 136953834
2-amino-9-[2-[[(3-chloro-4-methoxyphenyl)methoxy-(2-octadecoxyethoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one
CID 136953830
butyl (2S)-2-[[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate
CID 136954731
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-methylphosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-chlorophenyl)methoxy-methylphosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluoro-4-methoxyphenyl)methoxy-methylphosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluorophenyl)methoxy-(2-octadecoxyethoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one
CID 157224739
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
tert-butyl (2S)-2-[[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate
CID 135908406
2-amino-9-[2-[[(3-bromophenyl)methoxy-(2-butoxybutoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one
CID 163798476
[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-methoxyphosphoryl] dimethyl phosphate
CID 143349879
2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-(2-methoxyethoxy)phosphinic acid
CID 136953841

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[2-[[naphthalen-1-yloxy(2-octadecoxyethoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one?
The IUPAC name of 2-amino-9-[2-[[naphthalen-1-yloxy(2-octadecoxyethoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one (CID 136640911) is 2-amino-9-[2-[[naphthalen-1-yloxy(2-octadecoxyethoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one.
What is the SMILES notation for 2-amino-9-[2-[[naphthalen-1-yloxy(2-octadecoxyethoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one?
The canonical SMILES for 2-amino-9-[2-[[naphthalen-1-yloxy(2-octadecoxyethoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one is CCCCCCCCCCCCCCCCCCOCCOP(=O)(COCCn1cnc2c(=O)[nH]c(N)nc21)Oc1cccc2ccccc12.
What is the InChIKey of 2-amino-9-[2-[[naphthalen-1-yloxy(2-octadecoxyethoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one?
The InChIKey is WZPMRDCMJWMBBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H58N5O6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-26-46-28-29-48-50(45,49-34-24-20-22-32-21-17-18-23-33(32)34)31-47-27-25-43-30-40-35-36(43)41-38(39)42-37(35)44/h17-18,20-24,30H,2-16,19,25-29,31H2,1H3,(H3,39,41,42,44).
What are the key properties of 2-amino-9-[2-[[naphthalen-1-yloxy(2-octadecoxyethoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one?
2-amino-9-[2-[[naphthalen-1-yloxy(2-octadecoxyethoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one has a molecular weight of 711.89 g/mol, XLogP of 9.40, 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-[[naphthalen-1-yloxy(2-octadecoxyethoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one is sourced from PubChem (CID 136640911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).