1-[2-[5-(6-aminopurin-9-yl)pentoxy]-5-(diethoxyphosphorylmethyl)phenyl]ethanone

C23H32N5O5P — CID 46183235

IUPAC1-[2-[5-(6-aminopurin-9-yl)pentoxy]-5-(diethoxyphosphorylmethyl)phenyl]ethanone
SMILESCCOP(=O)(Cc1ccc(OCCCCCn2cnc3c(N)ncnc32)c(C(C)=O)c1)OCC
InChIInChI=1S/C23H32N5O5P/c1-4-32-34(30,33-5-2)14-18-9-10-20(19(13-18)17(3)29)31-12-8-6-7-11-28-16-27-21-22(24)25-15-26-23(21)28/h9-10,13,15-16H,4-8,11-12,14H2,1-3H3,(H2,24,25,26)
InChIKeyVWMOULMZOXJXBP-UHFFFAOYSA-N
MW489.51 g/mol
LogP4.63
Rot. Bonds14

About 1-[2-[5-(6-aminopurin-9-yl)pentoxy]-5-(diethoxyphosphorylmethyl)phenyl]ethanone

1-[2-[5-(6-aminopurin-9-yl)pentoxy]-5-(diethoxyphosphorylmethyl)phenyl]ethanone (PubChem CID 46183235) has the molecular formula C23H32N5O5P and a molecular weight of 489.51 g/mol. Its IUPAC name is 1-[2-[5-(6-aminopurin-9-yl)pentoxy]-5-(diethoxyphosphorylmethyl)phenyl]ethanone.

Molecular Properties

Compound Name1-[2-[5-(6-aminopurin-9-yl)pentoxy]-5-(diethoxyphosphorylmethyl)phenyl]ethanone
PubChem CID46183235
Molecular FormulaC23H32N5O5P
Molecular Weight489.51 g/mol
Exact Mass489.21
IUPAC Name1-[2-[5-(6-aminopurin-9-yl)pentoxy]-5-(diethoxyphosphorylmethyl)phenyl]ethanone
SMILESCCOP(=O)(Cc1ccc(OCCCCCn2cnc3c(N)ncnc32)c(C(C)=O)c1)OCC
InChIInChI=1S/C23H32N5O5P/c1-4-32-34(30,33-5-2)14-18-9-10-20(19(13-18)17(3)29)31-12-8-6-7-11-28-16-27-21-22(24)25-15-26-23(21)28/h9-10,13,15-16H,4-8,11-12,14H2,1-3H3,(H2,24,25,26)
InChIKeyVWMOULMZOXJXBP-UHFFFAOYSA-N
XLogP4.63
TPSA131.45 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.51
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

9-[5-[2-(diethoxyphosphorylmethyl)phenoxy]pentyl]purin-6-amine
CID 46186476
[[4-[5-(6-aminopurin-9-yl)pentoxy]-3-fluorophenyl]methyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate
CID 46184193
[4-[4-(6-aminopurin-9-yl)butoxy]phenyl]methylphosphonic acid
CID 46185962
9-[2-(diethoxyphosphorylmethylsulfanyl)ethyl]purin-6-amine
CID 10088910
9-nonylpurin-6-amine
CID 3816519
9-[2-[2-(6-aminopurin-9-yl)ethoxy-methylphosphoryl]oxyethyl]purin-6-amine
CID 175273885
9-[2-[[decoxy(methoxy)phosphoryl]methoxy]ethyl]purin-6-amine
CID 142409966
9-[2-(diethoxyphosphorylmethoxy)butyl]purin-6-amine
CID 89080666
(2S)-2-amino-5-(6-aminopurin-9-yl)pentanoic acid
CID 15518562
3-(6-aminopurin-9-yl)-1-hexadecoxypropan-1-ol
CID 70306158
[[(2S)-2-amino-3-phenylpropanoyl]oxymethoxy-[2-(6-aminopurin-9-yl)ethoxymethyl]phosphoryl]oxymethyl (2S)-2-amino-3-phenylpropanoate;hydrochloride
CID 45265908
9-[2-[bis(2-ethoxyphenoxy)phosphorylmethoxy]ethyl]purin-6-amine;phosphoric acid
CID 70674498

Frequently Asked Questions

What is the IUPAC name of 1-[2-[5-(6-aminopurin-9-yl)pentoxy]-5-(diethoxyphosphorylmethyl)phenyl]ethanone?
The IUPAC name of 1-[2-[5-(6-aminopurin-9-yl)pentoxy]-5-(diethoxyphosphorylmethyl)phenyl]ethanone (CID 46183235) is 1-[2-[5-(6-aminopurin-9-yl)pentoxy]-5-(diethoxyphosphorylmethyl)phenyl]ethanone.
What is the SMILES notation for 1-[2-[5-(6-aminopurin-9-yl)pentoxy]-5-(diethoxyphosphorylmethyl)phenyl]ethanone?
The canonical SMILES for 1-[2-[5-(6-aminopurin-9-yl)pentoxy]-5-(diethoxyphosphorylmethyl)phenyl]ethanone is CCOP(=O)(Cc1ccc(OCCCCCn2cnc3c(N)ncnc32)c(C(C)=O)c1)OCC.
What is the InChIKey of 1-[2-[5-(6-aminopurin-9-yl)pentoxy]-5-(diethoxyphosphorylmethyl)phenyl]ethanone?
The InChIKey is VWMOULMZOXJXBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N5O5P/c1-4-32-34(30,33-5-2)14-18-9-10-20(19(13-18)17(3)29)31-12-8-6-7-11-28-16-27-21-22(24)25-15-26-23(21)28/h9-10,13,15-16H,4-8,11-12,14H2,1-3H3,(H2,24,25,26).
What are the key properties of 1-[2-[5-(6-aminopurin-9-yl)pentoxy]-5-(diethoxyphosphorylmethyl)phenyl]ethanone?
1-[2-[5-(6-aminopurin-9-yl)pentoxy]-5-(diethoxyphosphorylmethyl)phenyl]ethanone has a molecular weight of 489.51 g/mol, XLogP of 4.63, 14 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[5-(6-aminopurin-9-yl)pentoxy]-5-(diethoxyphosphorylmethyl)phenyl]ethanone is sourced from PubChem (CID 46183235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).