methyl 2-[8-(dimethylamino)-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl]acetate

C11H17N5O4 — CID 45053491

IUPACmethyl 2-[8-(dimethylamino)-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl]acetate
SMILESCOC(=O)CN1C(N(C)C)=NC2C1C(=O)NC(=O)N2C
InChIInChI=1S/C11H17N5O4/c1-14(2)10-12-8-7(16(10)5-6(17)20-4)9(18)13-11(19)15(8)3/h7-8H,5H2,1-4H3,(H,13,18,19)
InChIKeyQOHIOVPDCNZCPF-UHFFFAOYSA-N
MW283.29 g/mol
LogP-1.73
Rot. Bonds2

About methyl 2-[8-(dimethylamino)-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl]acetate

methyl 2-[8-(dimethylamino)-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl]acetate (PubChem CID 45053491) has the molecular formula C11H17N5O4 and a molecular weight of 283.29 g/mol. Its IUPAC name is methyl 2-[8-(dimethylamino)-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[8-(dimethylamino)-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl]acetate
PubChem CID45053491
Molecular FormulaC11H17N5O4
Molecular Weight283.29 g/mol
Exact Mass283.13
IUPAC Namemethyl 2-[8-(dimethylamino)-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl]acetate
SMILESCOC(=O)CN1C(N(C)C)=NC2C1C(=O)NC(=O)N2C
InChIInChI=1S/C11H17N5O4/c1-14(2)10-12-8-7(16(10)5-6(17)20-4)9(18)13-11(19)15(8)3/h7-8H,5H2,1-4H3,(H,13,18,19)
InChIKeyQOHIOVPDCNZCPF-UHFFFAOYSA-N
XLogP-1.73
TPSA94.55 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.29
LogP ≤ 5-1.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-(1,3-dimethyl-2,6-dioxo-4,5-dihydropurin-7-yl)acetic Acid
CID 121179
(2S)-2-(1-methyl-2,6-dioxo-4,5-dihydro-3H-purin-7-yl)propanoic acid
CID 118471787
methyl (2S)-2-(1-methyl-2,6-dioxo-4,5-dihydro-3H-purin-7-yl)propanoate
CID 118471983
methyl 2-(1-methyl-2,6-dioxo-4,5-dihydro-3H-purin-7-yl)propanoate
CID 118471984
methyl (2S)-2-(1,3-dimethyl-2,6-dioxo-4,5-dihydropurin-7-yl)propanoate
CID 118472145
Methyl 2-(1,3-dimethyl-2,6-dioxo-4,5-dihydropurin-7-yl)propanoate
CID 118472146
Methyl 2-(11,12-dimethyl-7,14-dioxo-1,3,5,8,12-pentazatricyclo[6.5.1.02,6]tetradec-3-en-5-yl)acetate
CID 123980053
2-(4-methoxy-3,7-dimethyl-2,6-dioxo-5H-purin-1-yl)acetic acid
CID 153407590
1,3,7-trimethyl-8-(2-morpholin-4-ium-4-ylethylamino)-5,9-dihydro-4H-purin-7-ium-2,6-dione
CID 4090639
1,3,7-trimethyl-8-(2-morpholin-4-ylethylamino)-5,9-dihydro-4H-purin-7-ium-2,6-dione
CID 4090640
(4S,5R)-1,3,7-trimethyl-8-(2-morpholin-4-ium-4-ylethylamino)-5,9-dihydro-4H-purin-7-ium-2,6-dione
CID 6936424
(4S,5R)-1,3,7-trimethyl-8-(2-morpholin-4-ylethylamino)-5,9-dihydro-4H-purin-7-ium-2,6-dione
CID 6936425

Frequently Asked Questions

What is the IUPAC name of methyl 2-[8-(dimethylamino)-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl]acetate?
The IUPAC name of methyl 2-[8-(dimethylamino)-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl]acetate (CID 45053491) is methyl 2-[8-(dimethylamino)-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl]acetate.
What is the SMILES notation for methyl 2-[8-(dimethylamino)-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl]acetate?
The canonical SMILES for methyl 2-[8-(dimethylamino)-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl]acetate is COC(=O)CN1C(N(C)C)=NC2C1C(=O)NC(=O)N2C.
What is the InChIKey of methyl 2-[8-(dimethylamino)-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl]acetate?
The InChIKey is QOHIOVPDCNZCPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N5O4/c1-14(2)10-12-8-7(16(10)5-6(17)20-4)9(18)13-11(19)15(8)3/h7-8H,5H2,1-4H3,(H,13,18,19).
What are the key properties of methyl 2-[8-(dimethylamino)-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl]acetate?
methyl 2-[8-(dimethylamino)-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl]acetate has a molecular weight of 283.29 g/mol, XLogP of -1.73, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[8-(dimethylamino)-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl]acetate is sourced from PubChem (CID 45053491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).