3D Mol Similar

T6791738

Iupac Name：N-(furan-2-ylmethyl)-7H-purin-6-amine;hydrochloride

CAS No.：525-79-1

Molecular Weight：215.21100

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1. Names and Identifiers

1.1 Name: T6791738
1.2 Synonyms: 1,4-Dihydro-5-methyl-4-oxo-2-(propoxymethyl)thieno[2,3-d]pyrimidine-6-carboxamide 5-methyl-4-oxo-2-(propoxymethyl)-3h,4h-thieno[2,3-d]pyrimidine-6-carboxamide MCULE-1587818492 MOLPORT-009-571-406 Thieno[2,3-d]pyrimidine-6-carboxamide, 1,4-dihydro-5-methyl-4-oxo-2-(propoxymethyl)- Z840260814 ZINC49068475

1.3 CAS No.: 525-79-1

1.4 CID: 3830

1.5 Molecular Formula: C₁₄H₁₉N₃O₂S (isomer)

1.6 Inchi: InChI=1S/C10H9N5O/c1-2-7(16-3-1)4-11-9-8-10(13-5-12-8)15-6-14-9/h1-3,5-6H,4H2,(H2,11,12,13,14,15)

1.7 InChkey: QANMHLXAZMSUEX-UHFFFAOYSA-N

1.8 Canonical Smiles: C1=COC(=C1)CNC2=NC=NC3=C2NC=N3

1.9 Isomers Smiles: C1=COC(=C1)CNC2=NC=NC3=C2NC=N3

2. Properties

3.1 Melting point: 269-271°C (dec.)(lit.)

3.1 Refractive index: 1.7610 (estimate)

3.1 Vapour pressure: 4.32E-11mmHg at 25°C

3.1 Precise Quality: 215.08100

3.1 PSA: 79.63000

3.1 logP: 1.63100

3. Safety and Handling

4.1 Risk Statements: R68; R36/37/38

4.1 Safety Statements: S23-S24/25-S22

4.1 RIDADR: NONH for all modes of transport

4.1 WGK Germany: 3

4.1 RTECS: AU6270000

4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Germ cell mutagenicity, Category 2

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word	Warning
Hazard statement(s)	H341 Suspected of causing genetic defects
Precautionary statement(s)
Prevention	P201 Obtain special instructions before use. P202 Do not handle until all safety precautions have been read and understood. P280 Wear protective gloves/protective clothing/eye protection/face protection.
Response	P308+P313 IF exposed or concerned: Get medical advice/ attention.
Storage	P405 Store locked up.
Disposal	P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

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5. Computational chemical data

Molecular Weight：215.21100g/mol
Molecular Formula：C_₁₄H_₁₉N_₃O_₂S
Compound Is Canonicalized：True
XLogP3-AA：1
Exact Mass：215.08070993
Monoisotopic Mass：215.08070993
Complexity：239
Rotatable Bond Count：3
Hydrogen Bond Donor Count：2
Hydrogen Bond Acceptor Count：5
Topological Polar Surface Area：79.6
Heavy Atom Count：16
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：1

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