2-hydroxybutanedioic acid;bis(3-methyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxamide)

C16H18N12O9 — CID 139255222

IUPAC2-hydroxybutanedioic acid;bis(3-methyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxamide)
SMILESCn1nnc2c(C(N)=O)ncn2c1=O.Cn1nnc2c(C(N)=O)ncn2c1=O.O=C(O)CC(O)C(=O)O
InChIInChI=1S/2C6H6N6O2.C4H6O5/c2*1-11-6(14)12-2-8-3(4(7)13)5(12)9-10-11;5-2(4(8)9)1-3(6)7/h2*2H,1H3,(H2,7,13);2,5H,1H2,(H,6,7)(H,8,9)
InChIKeyOMYCIHBETCTWHD-UHFFFAOYSA-N
MW522.40 g/mol
LogP-5.25
Rot. Bonds5

About 2-hydroxybutanedioic acid;bis(3-methyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxamide)

2-hydroxybutanedioic acid;bis(3-methyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxamide) (PubChem CID 139255222) has the molecular formula C16H18N12O9 and a molecular weight of 522.40 g/mol. Its IUPAC name is 2-hydroxybutanedioic acid;bis(3-methyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxamide).

Molecular Properties

Compound Name2-hydroxybutanedioic acid;bis(3-methyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxamide)
PubChem CID139255222
Molecular FormulaC16H18N12O9
Molecular Weight522.40 g/mol
Exact Mass522.13
IUPAC Name2-hydroxybutanedioic acid;bis(3-methyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxamide)
SMILESCn1nnc2c(C(N)=O)ncn2c1=O.Cn1nnc2c(C(N)=O)ncn2c1=O.O=C(O)CC(O)C(=O)O
InChIInChI=1S/2C6H6N6O2.C4H6O5/c2*1-11-6(14)12-2-8-3(4(7)13)5(12)9-10-11;5-2(4(8)9)1-3(6)7/h2*2H,1H3,(H2,7,13);2,5H,1H2,(H,6,7)(H,8,9)
InChIKeyOMYCIHBETCTWHD-UHFFFAOYSA-N
XLogP-5.25
TPSA311.17 Ų
H-Bond Donors5
H-Bond Acceptors17
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.40
LogP ≤ 5-5.25
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1017

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxybutanedioic acid;bis(3-methyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxamide)?
The IUPAC name of 2-hydroxybutanedioic acid;bis(3-methyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxamide) (CID 139255222) is 2-hydroxybutanedioic acid;bis(3-methyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxamide).
What is the SMILES notation for 2-hydroxybutanedioic acid;bis(3-methyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxamide)?
The canonical SMILES for 2-hydroxybutanedioic acid;bis(3-methyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxamide) is Cn1nnc2c(C(N)=O)ncn2c1=O.Cn1nnc2c(C(N)=O)ncn2c1=O.O=C(O)CC(O)C(=O)O.
What is the InChIKey of 2-hydroxybutanedioic acid;bis(3-methyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxamide)?
The InChIKey is OMYCIHBETCTWHD-UHFFFAOYSA-N. The full InChI is InChI=1S/2C6H6N6O2.C4H6O5/c2*1-11-6(14)12-2-8-3(4(7)13)5(12)9-10-11;5-2(4(8)9)1-3(6)7/h2*2H,1H3,(H2,7,13);2,5H,1H2,(H,6,7)(H,8,9).
What are the key properties of 2-hydroxybutanedioic acid;bis(3-methyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxamide)?
2-hydroxybutanedioic acid;bis(3-methyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxamide) has a molecular weight of 522.40 g/mol, XLogP of -5.25, 5 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxybutanedioic acid;bis(3-methyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxamide) is sourced from PubChem (CID 139255222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).