[4-(2-amino-6-oxo-1H-purin-9-yl)-2-(2,2-dimethylpropanoyloxymethyl)butyl] 2,2-dimethylpropanoate

C20H31N5O5 — CID 135986991

IUPAC[4-(2-amino-6-oxo-1H-purin-9-yl)-2-(2,2-dimethylpropanoyloxymethyl)butyl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCC(CCn1cnc2c(=O)[nH]c(N)nc21)COC(=O)C(C)(C)C
InChIInChI=1S/C20H31N5O5/c1-19(2,3)16(27)29-9-12(10-30-17(28)20(4,5)6)7-8-25-11-22-13-14(25)23-18(21)24-15(13)26/h11-12H,7-10H2,1-6H3,(H3,21,23,24,26)
InChIKeyRCBJCPSVFLTMLK-UHFFFAOYSA-N
MW421.50 g/mol
LogP1.89
Rot. Bonds7

About [4-(2-amino-6-oxo-1H-purin-9-yl)-2-(2,2-dimethylpropanoyloxymethyl)butyl] 2,2-dimethylpropanoate

[4-(2-amino-6-oxo-1H-purin-9-yl)-2-(2,2-dimethylpropanoyloxymethyl)butyl] 2,2-dimethylpropanoate (PubChem CID 135986991) has the molecular formula C20H31N5O5 and a molecular weight of 421.50 g/mol. Its IUPAC name is [4-(2-amino-6-oxo-1H-purin-9-yl)-2-(2,2-dimethylpropanoyloxymethyl)butyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[4-(2-amino-6-oxo-1H-purin-9-yl)-2-(2,2-dimethylpropanoyloxymethyl)butyl] 2,2-dimethylpropanoate
PubChem CID135986991
Molecular FormulaC20H31N5O5
Molecular Weight421.50 g/mol
Exact Mass421.23
IUPAC Name[4-(2-amino-6-oxo-1H-purin-9-yl)-2-(2,2-dimethylpropanoyloxymethyl)butyl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCC(CCn1cnc2c(=O)[nH]c(N)nc21)COC(=O)C(C)(C)C
InChIInChI=1S/C20H31N5O5/c1-19(2,3)16(27)29-9-12(10-30-17(28)20(4,5)6)7-8-25-11-22-13-14(25)23-18(21)24-15(13)26/h11-12H,7-10H2,1-6H3,(H3,21,23,24,26)
InChIKeyRCBJCPSVFLTMLK-UHFFFAOYSA-N
XLogP1.89
TPSA142.19 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.50
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze [4-(2-amino-6-oxo-1H-purin-9-yl)-2-(2,2-dimethylpropanoyloxymethyl)butyl] 2,2-dimethylpropanoate with MolForge

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Related Compounds

[2-(acetyloxymethyl)-4-(2-amino-6-oxo-1H-purin-9-yl)butyl] acetate
CID 135428158
[[(2R)-4-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)butoxy]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate
CID 140503718
[2-[(2-aminoacetyl)oxymethyl]-4-(2-amino-6-oxo-1H-purin-9-yl)butyl] propanoate
CID 142626759
[4-(2-amino-6-oxo-1H-purin-9-yl)-2-(propanoyloxymethyl)butyl] (2S)-2-aminopropanoate
CID 142626757
[4-(2-amino-6-oxo-1H-purin-9-yl)-2-[[(2S)-2-aminopropanoyl]oxymethyl]butyl] butanoate;hydrochloride
CID 142626733
2-amino-9-[3-((19F)fluoromethyl)-4-hydroxybutyl]-1H-purin-6-one
CID 136771556
2-amino-9-[4-phenylmethoxy-3-(phenylmethoxymethyl)butyl]-1H-purin-6-one
CID 135671403
2-amino-9-(3,3-dibromopropyl)-1H-purin-6-one
CID 175411910
2-amino-9-[(3R)-3-fluoro-4-hydroxybutyl]-1H-purin-6-one
CID 136756733
2-amino-9-(2-hydroxyethyl)-1H-purin-6-one;ethane;methanol
CID 153365638
[3-(2-amino-2-ethylbutanoyl)oxy-2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]propyl] 2-amino-2-ethylbutanoate
CID 135704742
2-amino-9-[(5R)-5,6-dihydroxyhexyl]-1H-purin-6-one
CID 136756758

Frequently Asked Questions

What is the IUPAC name of [4-(2-amino-6-oxo-1H-purin-9-yl)-2-(2,2-dimethylpropanoyloxymethyl)butyl] 2,2-dimethylpropanoate?
The IUPAC name of [4-(2-amino-6-oxo-1H-purin-9-yl)-2-(2,2-dimethylpropanoyloxymethyl)butyl] 2,2-dimethylpropanoate (CID 135986991) is [4-(2-amino-6-oxo-1H-purin-9-yl)-2-(2,2-dimethylpropanoyloxymethyl)butyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [4-(2-amino-6-oxo-1H-purin-9-yl)-2-(2,2-dimethylpropanoyloxymethyl)butyl] 2,2-dimethylpropanoate?
The canonical SMILES for [4-(2-amino-6-oxo-1H-purin-9-yl)-2-(2,2-dimethylpropanoyloxymethyl)butyl] 2,2-dimethylpropanoate is CC(C)(C)C(=O)OCC(CCn1cnc2c(=O)[nH]c(N)nc21)COC(=O)C(C)(C)C.
What is the InChIKey of [4-(2-amino-6-oxo-1H-purin-9-yl)-2-(2,2-dimethylpropanoyloxymethyl)butyl] 2,2-dimethylpropanoate?
The InChIKey is RCBJCPSVFLTMLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N5O5/c1-19(2,3)16(27)29-9-12(10-30-17(28)20(4,5)6)7-8-25-11-22-13-14(25)23-18(21)24-15(13)26/h11-12H,7-10H2,1-6H3,(H3,21,23,24,26).
What are the key properties of [4-(2-amino-6-oxo-1H-purin-9-yl)-2-(2,2-dimethylpropanoyloxymethyl)butyl] 2,2-dimethylpropanoate?
[4-(2-amino-6-oxo-1H-purin-9-yl)-2-(2,2-dimethylpropanoyloxymethyl)butyl] 2,2-dimethylpropanoate has a molecular weight of 421.50 g/mol, XLogP of 1.89, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-amino-6-oxo-1H-purin-9-yl)-2-(2,2-dimethylpropanoyloxymethyl)butyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 135986991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).