3-(2-amino-2-oxoethyl)-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxamide;2-(8-carbamoyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazin-3-yl)acetic acid

C14H13N13O7 — CID 159831147

IUPAC3-(2-amino-2-oxoethyl)-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxamide;2-(8-carbamoyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazin-3-yl)acetic acid
SMILESNC(=O)Cn1nnc2c(C(N)=O)ncn2c1=O.NC(=O)c1ncn2c(=O)n(CC(=O)O)nnc12
InChIInChI=1S/C7H7N7O3.C7H6N6O4/c8-3(15)1-14-7(17)13-2-10-4(5(9)16)6(13)11-12-14;8-5(16)4-6-10-11-13(1-3(14)15)7(17)12(6)2-9-4/h2H,1H2,(H2,8,15)(H2,9,16);2H,1H2,(H2,8,16)(H,14,15)
InChIKeyNNMBGADQTYKMDN-UHFFFAOYSA-N
MW475.34 g/mol
LogP-5.66
Rot. Bonds6

About 3-(2-amino-2-oxoethyl)-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxamide;2-(8-carbamoyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazin-3-yl)acetic acid

3-(2-amino-2-oxoethyl)-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxamide;2-(8-carbamoyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazin-3-yl)acetic acid (PubChem CID 159831147) has the molecular formula C14H13N13O7 and a molecular weight of 475.34 g/mol. Its IUPAC name is 3-(2-amino-2-oxoethyl)-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxamide;2-(8-carbamoyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazin-3-yl)acetic acid.

Molecular Properties

Compound Name3-(2-amino-2-oxoethyl)-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxamide;2-(8-carbamoyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazin-3-yl)acetic acid
PubChem CID159831147
Molecular FormulaC14H13N13O7
Molecular Weight475.34 g/mol
Exact Mass475.11
IUPAC Name3-(2-amino-2-oxoethyl)-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxamide;2-(8-carbamoyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazin-3-yl)acetic acid
SMILESNC(=O)Cn1nnc2c(C(N)=O)ncn2c1=O.NC(=O)c1ncn2c(=O)n(CC(=O)O)nnc12
InChIInChI=1S/C7H7N7O3.C7H6N6O4/c8-3(15)1-14-7(17)13-2-10-4(5(9)16)6(13)11-12-14;8-5(16)4-6-10-11-13(1-3(14)15)7(17)12(6)2-9-4/h2H,1H2,(H2,8,15)(H2,9,16);2H,1H2,(H2,8,16)(H,14,15)
InChIKeyNNMBGADQTYKMDN-UHFFFAOYSA-N
XLogP-5.66
TPSA296.73 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.34
LogP ≤ 5-5.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

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Frequently Asked Questions

What is the IUPAC name of 3-(2-amino-2-oxoethyl)-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxamide;2-(8-carbamoyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazin-3-yl)acetic acid?
The IUPAC name of 3-(2-amino-2-oxoethyl)-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxamide;2-(8-carbamoyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazin-3-yl)acetic acid (CID 159831147) is 3-(2-amino-2-oxoethyl)-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxamide;2-(8-carbamoyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazin-3-yl)acetic acid.
What is the SMILES notation for 3-(2-amino-2-oxoethyl)-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxamide;2-(8-carbamoyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazin-3-yl)acetic acid?
The canonical SMILES for 3-(2-amino-2-oxoethyl)-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxamide;2-(8-carbamoyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazin-3-yl)acetic acid is NC(=O)Cn1nnc2c(C(N)=O)ncn2c1=O.NC(=O)c1ncn2c(=O)n(CC(=O)O)nnc12.
What is the InChIKey of 3-(2-amino-2-oxoethyl)-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxamide;2-(8-carbamoyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazin-3-yl)acetic acid?
The InChIKey is NNMBGADQTYKMDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7N7O3.C7H6N6O4/c8-3(15)1-14-7(17)13-2-10-4(5(9)16)6(13)11-12-14;8-5(16)4-6-10-11-13(1-3(14)15)7(17)12(6)2-9-4/h2H,1H2,(H2,8,15)(H2,9,16);2H,1H2,(H2,8,16)(H,14,15).
What are the key properties of 3-(2-amino-2-oxoethyl)-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxamide;2-(8-carbamoyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazin-3-yl)acetic acid?
3-(2-amino-2-oxoethyl)-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxamide;2-(8-carbamoyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazin-3-yl)acetic acid has a molecular weight of 475.34 g/mol, XLogP of -5.66, 6 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-amino-2-oxoethyl)-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxamide;2-(8-carbamoyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazin-3-yl)acetic acid is sourced from PubChem (CID 159831147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).