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Valsynthese, part of the SSE Group, is a CDMO focused on highly energetic and highly hazardous chemistry.

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CHEMISTRY
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ACTIVE PHARMA INGREDIENTS

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Synopsis

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Chemistry

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Also known as: Schembl2619251, Akos015951339

Molecular Formula

C₈H₁₂N₄O₅

Molecular Weight

244.20 g/mol

InChI Key

IWUCXVSUMQZMFG-ORYDJHDTSA-N

1 2D Structure

Ribavarin

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboxamide

2.1.2 InChI

InChI=1S/C8H12N4O5/c9-6(16)7-10-2-12(11-7)8-5(15)4(14)3(1-13)17-8/h2-5,8,13-15H,1H2,(H2,9,16)/t3-,4?,5+,8-/m1/s1

2.1.3 InChI Key

IWUCXVSUMQZMFG-ORYDJHDTSA-N

2.1.4 Canonical SMILES

C1=NC(=NN1C2C(C(C(O2)CO)O)O)C(=O)N

2.1.5 Isomeric SMILES

C1=NC(=NN1[C@H]2[C@H](C([C@H](O2)CO)O)O)C(=O)N

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. Schembl2619251

2. Akos015951339

2.3 Create Date

2011-10-14

3 Chemical and Physical Properties

Molecular Formula	C₈H₁₂N₄O₅
Molecular Weight	244.20 g/mol
XLogP3	-1.8
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	3
Exact Mass	244.08076950 g/mol
Monoisotopic Mass	244.08076950 g/mol
Topological Polar Surface Area	144 Å²
Heavy Atom Count	17
Formal Charge	0
Complexity	304
Isotope Atom Count	0
Defined Atom Stereocenter Count	3
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1