1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

4-amino-7-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidine-5-carboxamide;hydrochloride

2.1.2 InChI

InChI=1S/C12H15N5O5.ClH/c13-9-6-4(10(14)21)1-17(11(6)16-3-15-9)12-8(20)7(19)5(2-18)22-12;/h1,3,5,7-8,12,18-20H,2H2,(H2,14,21)(H2,13,15,16);1H

2.1.3 InChI Key

WTSGTUMQZSEZIW-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1=C(C2=C(N=CN=C2N1C3C(C(C(O3)CO)O)O)N)C(=O)N.Cl

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. Sauzivamycin

2. Mls002703016

3. 21090-35-7

4. Nsc143648

5. Sangivamycin, Hydrochloride

6. Sangivamycin - Hcl

7. Chembl1988182

8. Dtxsid20417691

9. Nsc1436468

10. 7h-pyrrolo[2, 4-amino-7-.beta.-d-ribofuranosyl-, Monohydrochloride (mf1)

11. 4-amino-7-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidine-5-carboxamide;hydrochloride

2.3 Create Date

2006-02-02

3 Chemical and Physical Properties

Molecular Formula	C₁₂H₁₆ClN₅O₅
Molecular Weight	345.74 g/mol
Hydrogen Bond Donor Count	6
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	3
Exact Mass	345.0839963 g/mol
Monoisotopic Mass	345.0839963 g/mol
Topological Polar Surface Area	170 Å²
Heavy Atom Count	23
Formal Charge	0
Complexity	440
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	4
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2

Sangivamycin Hydrochloride