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tylophovatine C structure

tylophovatine C structure

tylophovatine C

Iupac Name：2-amino-1,5-dihydropteridine-4,6-dione;hydrate

CAS No.：5979-01-1

Molecular Weight：197.154

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1. Names and Identifiers

1.1 Name: tylophovatine C
1.2 Synonyms: (13aR,14R)-14-hydroxytylophorine .13a(R),14(R)-(-)-tylophorincine .14-hydroxytylophorine

1.3 CAS No.: 5979-01-1

1.4 CID: 2723796

1.5 Molecular Formula: C₁₇H₂₀N₆O₄S (isomer)

1.6 Inchi: InChI=1S/C6H5N5O2.H2O/c7-6-10-4-3(5(13)11-6)9-2(12)1-8-4;/h1H,(H,9,12)(H3,7,8,10,11,13);1H2

1.7 InChkey: GXYCFNCAIXIUMR-UHFFFAOYSA-N

1.8 Canonical Smiles: C1=NC2=C(C(=O)N=C(N2)N)NC1=O.O

1.9 Isomers Smiles: C1=NC2=C(C(=O)N=C(N2)N)NC1=O.O

2. 3D Conformer

3. Properties

3.1 Melting Point: 300℃

4. Safety and Handling

4.1 Safety Statements: S24/25

5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

no data available

2.2 GHS label elements, including precautionary statements

Pictogram(s)	no data available
Signal word	no data available
Hazard statement(s)	no data available
Precautionary statement(s)
Prevention	no data available
Response	no data available
Storage	no data available
Disposal	no data available

2.3 Other hazards which do not result in classification

no data available

6. Computational chemical data

Molecular Weight：197.154g/mol
Molecular Formula：C_₁₇H_₂₀N_₆O_₄S
Compound Is Canonicalized：True
Exact Mass：197.055
Monoisotopic Mass：197.055
Complexity：392
Rotatable Bond Count：0
Hydrogen Bond Donor Count：4
Hydrogen Bond Acceptor Count：4
Topological Polar Surface Area：110A^2
Heavy Atom Count：14
Defined Atom Stereocenter Count：0
Undefined Atom Stereocenter Count：0
Defined Bond Stereocenter Count：0
Undefined Bond Stereocenter Count：0
Isotope Atom Count：0
Covalently-Bonded Unit Count：2
CACTVS Substructure Key Fingerprint： AAADcYBjsAAAAAAAAAAAAAAAAAAAAAAAAAAgQAAAAAAAAACAAAAAHgAQCAAACAjBgAQBAALAAACo ABVxdACAAAEAAAABAACAAECAQAAAACAQAAAAFACAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA AA==

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Directory

1. Names and Identifiers

1.5 Molecular Formula

1.8 Canonical Smiles

1.9 Isomers Smiles

3. Properties

3.1 Melting Point

4. Safety and Handling

4.1 Safety Statements

6.Computational chemical data

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