(2S)-2-[[3,6-diamino-5-[[(1S)-1-carboxy-2-hydroxyethyl]carbamoyl]pyrazine-2-carbonyl]amino]-3-hydroxypropanoic acid

C12H16N6O8 — CID 24852797

IUPAC(2S)-2-[[3,6-diamino-5-[[(1S)-1-carboxy-2-hydroxyethyl]carbamoyl]pyrazine-2-carbonyl]amino]-3-hydroxypropanoic acid
SMILESNc1nc(C(=O)N[C@@H](CO)C(=O)O)c(N)nc1C(=O)N[C@@H](CO)C(=O)O
InChIInChI=1S/C12H16N6O8/c13-7-5(9(21)15-3(1-19)11(23)24)17-8(14)6(18-7)10(22)16-4(2-20)12(25)26/h3-4,19-20H,1-2H2,(H2,14,17)(H2,13,18)(H,15,21)(H,16,22)(H,23,24)(H,25,26)/t3-,4-/m0/s1
InChIKeyXHNJXRDGTITISI-IMJSIDKUSA-N
MW372.29 g/mol
LogP-4.01
Rot. Bonds8

About (2S)-2-[[3,6-diamino-5-[[(1S)-1-carboxy-2-hydroxyethyl]carbamoyl]pyrazine-2-carbonyl]amino]-3-hydroxypropanoic acid

(2S)-2-[[3,6-diamino-5-[[(1S)-1-carboxy-2-hydroxyethyl]carbamoyl]pyrazine-2-carbonyl]amino]-3-hydroxypropanoic acid (PubChem CID 24852797) has the molecular formula C12H16N6O8 and a molecular weight of 372.29 g/mol. Its IUPAC name is (2S)-2-[[3,6-diamino-5-[[(1S)-1-carboxy-2-hydroxyethyl]carbamoyl]pyrazine-2-carbonyl]amino]-3-hydroxypropanoic acid.

Molecular Properties

Compound Name(2S)-2-[[3,6-diamino-5-[[(1S)-1-carboxy-2-hydroxyethyl]carbamoyl]pyrazine-2-carbonyl]amino]-3-hydroxypropanoic acid
PubChem CID24852797
Molecular FormulaC12H16N6O8
Molecular Weight372.29 g/mol
Exact Mass372.10
IUPAC Name(2S)-2-[[3,6-diamino-5-[[(1S)-1-carboxy-2-hydroxyethyl]carbamoyl]pyrazine-2-carbonyl]amino]-3-hydroxypropanoic acid
SMILESNc1nc(C(=O)N[C@@H](CO)C(=O)O)c(N)nc1C(=O)N[C@@H](CO)C(=O)O
InChIInChI=1S/C12H16N6O8/c13-7-5(9(21)15-3(1-19)11(23)24)17-8(14)6(18-7)10(22)16-4(2-20)12(25)26/h3-4,19-20H,1-2H2,(H2,14,17)(H2,13,18)(H,15,21)(H,16,22)(H,23,24)(H,25,26)/t3-,4-/m0/s1
InChIKeyXHNJXRDGTITISI-IMJSIDKUSA-N
XLogP-4.01
TPSA251.08 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.29
LogP ≤ 5-4.01
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[3,6-diamino-5-[[(1S)-1-carboxy-2-hydroxyethyl]carbamoyl]pyrazine-2-carbonyl]amino]-3-hydroxypropanoic acid?
The IUPAC name of (2S)-2-[[3,6-diamino-5-[[(1S)-1-carboxy-2-hydroxyethyl]carbamoyl]pyrazine-2-carbonyl]amino]-3-hydroxypropanoic acid (CID 24852797) is (2S)-2-[[3,6-diamino-5-[[(1S)-1-carboxy-2-hydroxyethyl]carbamoyl]pyrazine-2-carbonyl]amino]-3-hydroxypropanoic acid.
What is the SMILES notation for (2S)-2-[[3,6-diamino-5-[[(1S)-1-carboxy-2-hydroxyethyl]carbamoyl]pyrazine-2-carbonyl]amino]-3-hydroxypropanoic acid?
The canonical SMILES for (2S)-2-[[3,6-diamino-5-[[(1S)-1-carboxy-2-hydroxyethyl]carbamoyl]pyrazine-2-carbonyl]amino]-3-hydroxypropanoic acid is Nc1nc(C(=O)N[C@@H](CO)C(=O)O)c(N)nc1C(=O)N[C@@H](CO)C(=O)O.
What is the InChIKey of (2S)-2-[[3,6-diamino-5-[[(1S)-1-carboxy-2-hydroxyethyl]carbamoyl]pyrazine-2-carbonyl]amino]-3-hydroxypropanoic acid?
The InChIKey is XHNJXRDGTITISI-IMJSIDKUSA-N. The full InChI is InChI=1S/C12H16N6O8/c13-7-5(9(21)15-3(1-19)11(23)24)17-8(14)6(18-7)10(22)16-4(2-20)12(25)26/h3-4,19-20H,1-2H2,(H2,14,17)(H2,13,18)(H,15,21)(H,16,22)(H,23,24)(H,25,26)/t3-,4-/m0/s1.
What are the key properties of (2S)-2-[[3,6-diamino-5-[[(1S)-1-carboxy-2-hydroxyethyl]carbamoyl]pyrazine-2-carbonyl]amino]-3-hydroxypropanoic acid?
(2S)-2-[[3,6-diamino-5-[[(1S)-1-carboxy-2-hydroxyethyl]carbamoyl]pyrazine-2-carbonyl]amino]-3-hydroxypropanoic acid has a molecular weight of 372.29 g/mol, XLogP of -4.01, 8 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[3,6-diamino-5-[[(1S)-1-carboxy-2-hydroxyethyl]carbamoyl]pyrazine-2-carbonyl]amino]-3-hydroxypropanoic acid is sourced from PubChem (CID 24852797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).