3,6-bis(2,3-dihydroxypropylamino)pyrazine-2,5-dicarboxylic acid

C12H18N4O8 — CID 11508473

IUPAC3,6-bis(2,3-dihydroxypropylamino)pyrazine-2,5-dicarboxylic acid
SMILESO=C(O)c1nc(NCC(O)CO)c(C(=O)O)nc1NCC(O)CO
InChIInChI=1S/C12H18N4O8/c17-3-5(19)1-13-9-7(11(21)22)16-10(8(15-9)12(23)24)14-2-6(20)4-18/h5-6,17-20H,1-4H2,(H,13,15)(H,14,16)(H,21,22)(H,23,24)
InChIKeyUMAWBLRKYRTSQN-UHFFFAOYSA-N
MW346.30 g/mol
LogP-2.60
Rot. Bonds10

About 3,6-bis(2,3-dihydroxypropylamino)pyrazine-2,5-dicarboxylic acid

3,6-bis(2,3-dihydroxypropylamino)pyrazine-2,5-dicarboxylic acid (PubChem CID 11508473) has the molecular formula C12H18N4O8 and a molecular weight of 346.30 g/mol. Its IUPAC name is 3,6-bis(2,3-dihydroxypropylamino)pyrazine-2,5-dicarboxylic acid.

Molecular Properties

Compound Name3,6-bis(2,3-dihydroxypropylamino)pyrazine-2,5-dicarboxylic acid
PubChem CID11508473
Molecular FormulaC12H18N4O8
Molecular Weight346.30 g/mol
Exact Mass346.11
IUPAC Name3,6-bis(2,3-dihydroxypropylamino)pyrazine-2,5-dicarboxylic acid
SMILESO=C(O)c1nc(NCC(O)CO)c(C(=O)O)nc1NCC(O)CO
InChIInChI=1S/C12H18N4O8/c17-3-5(19)1-13-9-7(11(21)22)16-10(8(15-9)12(23)24)14-2-6(20)4-18/h5-6,17-20H,1-4H2,(H,13,15)(H,14,16)(H,21,22)(H,23,24)
InChIKeyUMAWBLRKYRTSQN-UHFFFAOYSA-N
XLogP-2.60
TPSA205.36 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.30
LogP ≤ 5-2.60
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 3,6-bis(2,3-dihydroxypropylamino)pyrazine-2,5-dicarboxylic acid?
The IUPAC name of 3,6-bis(2,3-dihydroxypropylamino)pyrazine-2,5-dicarboxylic acid (CID 11508473) is 3,6-bis(2,3-dihydroxypropylamino)pyrazine-2,5-dicarboxylic acid.
What is the SMILES notation for 3,6-bis(2,3-dihydroxypropylamino)pyrazine-2,5-dicarboxylic acid?
The canonical SMILES for 3,6-bis(2,3-dihydroxypropylamino)pyrazine-2,5-dicarboxylic acid is O=C(O)c1nc(NCC(O)CO)c(C(=O)O)nc1NCC(O)CO.
What is the InChIKey of 3,6-bis(2,3-dihydroxypropylamino)pyrazine-2,5-dicarboxylic acid?
The InChIKey is UMAWBLRKYRTSQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O8/c17-3-5(19)1-13-9-7(11(21)22)16-10(8(15-9)12(23)24)14-2-6(20)4-18/h5-6,17-20H,1-4H2,(H,13,15)(H,14,16)(H,21,22)(H,23,24).
What are the key properties of 3,6-bis(2,3-dihydroxypropylamino)pyrazine-2,5-dicarboxylic acid?
3,6-bis(2,3-dihydroxypropylamino)pyrazine-2,5-dicarboxylic acid has a molecular weight of 346.30 g/mol, XLogP of -2.60, 10 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-bis(2,3-dihydroxypropylamino)pyrazine-2,5-dicarboxylic acid is sourced from PubChem (CID 11508473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).