methyl (2S)-2-(2,4,7,8-tetramethyl-1,3-dioxopurino[7,8-a]imidazol-6-yl)propanoate

C15H19N5O4 — CID 7214094

IUPACmethyl (2S)-2-(2,4,7,8-tetramethyl-1,3-dioxopurino[7,8-a]imidazol-6-yl)propanoate
SMILESCOC(=O)[C@H](C)n1c(C)c(C)n2c3c(=O)n(C)c(=O)n(C)c3nc12
InChIInChI=1S/C15H19N5O4/c1-7-8(2)20-10-11(17(4)15(23)18(5)12(10)21)16-14(20)19(7)9(3)13(22)24-6/h9H,1-6H3/t9-/m0/s1
InChIKeyJOEQRQRJBVBLDY-VIFPVBQESA-N
MW333.35 g/mol
LogP0.04
Rot. Bonds2

About methyl (2S)-2-(2,4,7,8-tetramethyl-1,3-dioxopurino[7,8-a]imidazol-6-yl)propanoate

methyl (2S)-2-(2,4,7,8-tetramethyl-1,3-dioxopurino[7,8-a]imidazol-6-yl)propanoate (PubChem CID 7214094) has the molecular formula C15H19N5O4 and a molecular weight of 333.35 g/mol. Its IUPAC name is methyl (2S)-2-(2,4,7,8-tetramethyl-1,3-dioxopurino[7,8-a]imidazol-6-yl)propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-(2,4,7,8-tetramethyl-1,3-dioxopurino[7,8-a]imidazol-6-yl)propanoate
PubChem CID7214094
Molecular FormulaC15H19N5O4
Molecular Weight333.35 g/mol
Exact Mass333.14
IUPAC Namemethyl (2S)-2-(2,4,7,8-tetramethyl-1,3-dioxopurino[7,8-a]imidazol-6-yl)propanoate
SMILESCOC(=O)[C@H](C)n1c(C)c(C)n2c3c(=O)n(C)c(=O)n(C)c3nc12
InChIInChI=1S/C15H19N5O4/c1-7-8(2)20-10-11(17(4)15(23)18(5)12(10)21)16-14(20)19(7)9(3)13(22)24-6/h9H,1-6H3/t9-/m0/s1
InChIKeyJOEQRQRJBVBLDY-VIFPVBQESA-N
XLogP0.04
TPSA92.53 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.35
LogP ≤ 50.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze methyl (2S)-2-(2,4,7,8-tetramethyl-1,3-dioxopurino[7,8-a]imidazol-6-yl)propanoate with MolForge

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Related Compounds

ethyl 2-(2,4,7,8-tetramethyl-1,3-dioxopurino[7,8-a]imidazol-6-yl)acetate
CID 6485010
6-butan-2-yl-4,7,8-trimethyl-2-(3-oxobutan-2-yl)purino[7,8-a]imidazole-1,3-dione
CID 16610518
ethyl 3-(6-butan-2-yl-4,7,8-trimethyl-1,3-dioxopurino[7,8-a]imidazol-2-yl)propanoate
CID 16610231
6-(2-hydroxyethyl)-2,4,7,8-tetramethylpurino[7,8-a]imidazole-1,3-dione
CID 4912465
methyl 2-[4,7,8-trimethyl-1,3-dioxo-6-(1-phenylethyl)purino[7,8-a]imidazol-2-yl]acetate
CID 16610379
6-[(2R)-butan-2-yl]-4,7,8-trimethyl-2-(2-oxopropyl)purino[7,8-a]imidazole-1,3-dione
CID 40789293
6-ethyl-4,7,8-trimethyl-2-(3-oxobutan-2-yl)purino[7,8-a]imidazole-1,3-dione
CID 6484618
ethyl 4-(2,4,7,8-tetramethyl-1,3-dioxopurino[7,8-a]imidazol-6-yl)benzoate
CID 16614317
2-(2-ethoxyethyl)-4,7,8-trimethyl-6-propan-2-ylpurino[7,8-a]imidazole-1,3-dione
CID 6463130
6-[2-(2-hydroxyethoxy)ethyl]-2,4,7,8-tetramethylpurino[7,8-a]imidazole-1,3-dione
CID 3162673
6-(2-methoxyphenyl)-2,4,7,8-tetramethylpurino[7,8-a]imidazole-1,3-dione
CID 3165145
6-(3-methoxyphenyl)-4,7,8-trimethyl-2-(3-oxobutan-2-yl)purino[7,8-a]imidazole-1,3-dione
CID 3162958

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(2,4,7,8-tetramethyl-1,3-dioxopurino[7,8-a]imidazol-6-yl)propanoate?
The IUPAC name of methyl (2S)-2-(2,4,7,8-tetramethyl-1,3-dioxopurino[7,8-a]imidazol-6-yl)propanoate (CID 7214094) is methyl (2S)-2-(2,4,7,8-tetramethyl-1,3-dioxopurino[7,8-a]imidazol-6-yl)propanoate.
What is the SMILES notation for methyl (2S)-2-(2,4,7,8-tetramethyl-1,3-dioxopurino[7,8-a]imidazol-6-yl)propanoate?
The canonical SMILES for methyl (2S)-2-(2,4,7,8-tetramethyl-1,3-dioxopurino[7,8-a]imidazol-6-yl)propanoate is COC(=O)[C@H](C)n1c(C)c(C)n2c3c(=O)n(C)c(=O)n(C)c3nc12.
What is the InChIKey of methyl (2S)-2-(2,4,7,8-tetramethyl-1,3-dioxopurino[7,8-a]imidazol-6-yl)propanoate?
The InChIKey is JOEQRQRJBVBLDY-VIFPVBQESA-N. The full InChI is InChI=1S/C15H19N5O4/c1-7-8(2)20-10-11(17(4)15(23)18(5)12(10)21)16-14(20)19(7)9(3)13(22)24-6/h9H,1-6H3/t9-/m0/s1.
What are the key properties of methyl (2S)-2-(2,4,7,8-tetramethyl-1,3-dioxopurino[7,8-a]imidazol-6-yl)propanoate?
methyl (2S)-2-(2,4,7,8-tetramethyl-1,3-dioxopurino[7,8-a]imidazol-6-yl)propanoate has a molecular weight of 333.35 g/mol, XLogP of 0.04, 2 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-(2,4,7,8-tetramethyl-1,3-dioxopurino[7,8-a]imidazol-6-yl)propanoate is sourced from PubChem (CID 7214094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).