1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

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

2.1.2 InChI

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-/m1/s1

2.1.3 InChI Key

XHNJXRDGTITISI-QWWZWVQMSA-N

2.1.4 Canonical SMILES

C(C(C(=O)O)NC(=O)C1=C(N=C(C(=N1)N)C(=O)NC(CO)C(=O)O)N)O

2.1.5 Isomeric SMILES

C([C@H](C(=O)O)NC(=O)C1=C(N=C(C(=N1)N)C(=O)N[C@H](CO)C(=O)O)N)O

2.2 Other Identifiers

2.2.1 UNII

Q3UQB8PQ6H

2.3 Synonyms

2.3.1 MeSH Synonyms

1. 3,6-diamino-2,5-bis(n-((1r)-1-carboxy-2 Hydroxyethyl)carbamoyl)pyrazine

2. Mb-102

2.3.2 Depositor-Supplied Synonyms

1. Relmapirazin [inn]

2. Relmapirazin [usan]

3. Mb-102

4. Q3uqb8pq6h

5. D-serine, N,n'-((3,6-diamino-2,5-pyrazinediyl)dicarbonyl)bis-

6. N,n'-((3,6-diamino-2,5-pyrazinediyl)dicarbonyl)bis(d-serine)

7. 1313706-17-0

8. Lumitrace

9. Unii-q3uqb8pq6h

10. Relmapirazin (usan/inn)

11. Relmapirazin [usan:inn]

12. Chembl1949708

13. Schembl16738795

14. Who 10626

15. D11637

16. 3,6-diamino-2,5-bis(n-((1r)-1-carboxy-2 Hydroxyethyl)carbamoyl)pyrazine

2.4 Create Date

2011-10-17

3 Chemical and Physical Properties

Molecular Formula	C₁₂H₁₆N₆O₈
Molecular Weight	372.29 g/mol
XLogP3	-2.7
Hydrogen Bond Donor Count	8
Hydrogen Bond Acceptor Count	12
Rotatable Bond Count	8
Exact Mass	372.10296149 g/mol
Monoisotopic Mass	372.10296149 g/mol
Topological Polar Surface Area	251 Å²
Heavy Atom Count	26
Formal Charge	0
Complexity	512
Isotope Atom Count	0
Defined Atom Stereocenter Count	2
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

Relmapirazin

Relmapirazin

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