[[3-(6-aminopurin-9-yl)cyclobutyl]oxymethyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate

C22H34N5O8P — CID 90339170

IUPAC[[3-(6-aminopurin-9-yl)cyclobutyl]oxymethyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCOP(=O)(COC1CC(n2cnc3c(N)ncnc32)C1)OCOC(=O)C(C)(C)C
InChIInChI=1S/C22H34N5O8P/c1-21(2,3)19(28)31-11-34-36(30,35-12-32-20(29)22(4,5)6)13-33-15-7-14(8-15)27-10-26-16-17(23)24-9-25-18(16)27/h9-10,14-15H,7-8,11-13H2,1-6H3,(H2,23,24,25)
InChIKeyKEJUPSOCFIKIEI-UHFFFAOYSA-N
MW527.52 g/mol
LogP3.41
Rot. Bonds10

About [[3-(6-aminopurin-9-yl)cyclobutyl]oxymethyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate

[[3-(6-aminopurin-9-yl)cyclobutyl]oxymethyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate (PubChem CID 90339170) has the molecular formula C22H34N5O8P and a molecular weight of 527.52 g/mol. Its IUPAC name is [[3-(6-aminopurin-9-yl)cyclobutyl]oxymethyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[[3-(6-aminopurin-9-yl)cyclobutyl]oxymethyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate
PubChem CID90339170
Molecular FormulaC22H34N5O8P
Molecular Weight527.52 g/mol
Exact Mass527.21
IUPAC Name[[3-(6-aminopurin-9-yl)cyclobutyl]oxymethyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCOP(=O)(COC1CC(n2cnc3c(N)ncnc32)C1)OCOC(=O)C(C)(C)C
InChIInChI=1S/C22H34N5O8P/c1-21(2,3)19(28)31-11-34-36(30,35-12-32-20(29)22(4,5)6)13-33-15-7-14(8-15)27-10-26-16-17(23)24-9-25-18(16)27/h9-10,14-15H,7-8,11-13H2,1-6H3,(H2,23,24,25)
InChIKeyKEJUPSOCFIKIEI-UHFFFAOYSA-N
XLogP3.41
TPSA166.98 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.52
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

[2-(6-aminopurin-9-yl)ethoxymethyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate
CID 22027841
[[1-[(6-aminopurin-9-yl)methyl]cyclopropyl]oxymethyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate
CID 10143058
[2-(6-aminopurin-9-yl)ethoxymethyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate;2-(6-aminopurin-9-yl)ethoxymethyl-methylphosphinic acid
CID 157352579
bis([2-(6-aminopurin-9-yl)ethoxymethyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate);decanedioic acid
CID 57381205
[[1-[(6-aminopurin-9-yl)methyl]-2,2-dimethylcyclopropyl]oxymethyl-methoxyphosphoryl]oxymethyl 2,2-dimethylpropanoate
CID 173083075
[(1S,2S,3S,4R)-4-(6-aminopurin-9-yl)-2,3-dihydroxycyclopentyl] 2,2-dimethylpropanoate
CID 11142243
2-(6-aminopurin-9-yl)oxyethoxymethyl-(2,2-dimethylpropanoyloxymethoxy)phosphinic acid
CID 10363787
4-[[1-[(6-aminopurin-9-yl)methyl]cyclopropyl]oxymethyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxy-2,2-dimethylbutanoic acid
CID 87454751
(1S,2S,4S)-4-(6-chloropurin-9-yl)-2-(diethoxyphosphorylmethoxy)cyclopentan-1-ol
CID 10835091
2-[3-(6-aminopurin-9-yl)cyclopentyl]oxy-2-phosphonoacetic acid
CID 90178631
[[(2S,5R)-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methoxymethyl-(2-methylpropanoyloxymethoxy)phosphoryl]oxymethyl 2-methylpropanoate
CID 171428871
[2-[1-[(6-aminopurin-9-yl)methyl]cyclopropyl]ethenyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate
CID 91427047

Frequently Asked Questions

What is the IUPAC name of [[3-(6-aminopurin-9-yl)cyclobutyl]oxymethyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate?
The IUPAC name of [[3-(6-aminopurin-9-yl)cyclobutyl]oxymethyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate (CID 90339170) is [[3-(6-aminopurin-9-yl)cyclobutyl]oxymethyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate.
What is the SMILES notation for [[3-(6-aminopurin-9-yl)cyclobutyl]oxymethyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate?
The canonical SMILES for [[3-(6-aminopurin-9-yl)cyclobutyl]oxymethyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate is CC(C)(C)C(=O)OCOP(=O)(COC1CC(n2cnc3c(N)ncnc32)C1)OCOC(=O)C(C)(C)C.
What is the InChIKey of [[3-(6-aminopurin-9-yl)cyclobutyl]oxymethyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate?
The InChIKey is KEJUPSOCFIKIEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N5O8P/c1-21(2,3)19(28)31-11-34-36(30,35-12-32-20(29)22(4,5)6)13-33-15-7-14(8-15)27-10-26-16-17(23)24-9-25-18(16)27/h9-10,14-15H,7-8,11-13H2,1-6H3,(H2,23,24,25).
What are the key properties of [[3-(6-aminopurin-9-yl)cyclobutyl]oxymethyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate?
[[3-(6-aminopurin-9-yl)cyclobutyl]oxymethyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate has a molecular weight of 527.52 g/mol, XLogP of 3.41, 10 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [[3-(6-aminopurin-9-yl)cyclobutyl]oxymethyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate is sourced from PubChem (CID 90339170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).