4-[9-(hydroxymethyl...

4-[9-(hydroxymethyl)purin-6-yl]sulfanylbut-2-yn-1-ol 52185-93-0

4-[9-(hydroxymethyl)purin-6-yl]sulfanylbut-2-yn-1-ol 52185-93-0

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Keywords

4-[9-(hydroxymethyl)purin-6-yl]sulfanylbut-2-yn-1-ol 4-[9-(hydroxymethyl)purin-6-yl]sulfanylbut-2-yn-1-ol 52185-93-0

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  • Appearance:Liquid
  • Application:Organic Chemicals
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  • ProductionCapacity:100|Kilogram|Month
  • Storage:room temperature
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Details:

Identification and Related Records
【Name】
4-{[9-(hydroxymethyl)-9H-purin-6-yl]sulfanyl}but-2-yn-1-ol
【CAS Registry number】
52185-93-0
【Synonyms】
4-{[9-(hydroxymethyl)-9h-purin-6-yl]sulfanyl}but-2-yn-1-ol
NSC99943
AC1L6CFX
AC1Q4Y0O
NCIOpen2_007265
AR-1G0139
NSC-99943
4-[9-(hydroxymethyl)purin-6-yl]sulfanylbut-2-yn-1-ol
【Molecular Formula】
C10H10N4O2S (Products with the same molecular formula)
【Molecular Weight】
250.277
【Inchi】
InChI=1/C10H10N4O2S/c15-3-1-2-4-17-10-8-9(11-5-12-10)14(7-16)6-13-8/h5-6,15-16H,3-4,7H2
【Canonical SMILES】
C1=NC2=C(C(=N1)SCC#CCO)N=CN2CO
【MOL File】
52185-93-0.mol
Chemical and Physical Properties
【Density】
1.46g/cm3
【Boiling Point】
537°C at 760 mmHg
【Refractive Index】
1.703
【Flash Point】
278.5°C
【Computed Properties】
Molecular Weight:250.277 [g/mol]
Molecular Formula:C10H10N4O2S
XLogP3:-0.2
H-Bond Donor:2
H-Bond Acceptor:3
Rotatable Bond Count:3
Exact Mass:250.052446
MonoIsotopic Mass:250.052446
Topological Polar Surface Area:109
Heavy Atom Count:17
Formal Charge:0
Complexity:316
Isotope Atom Count:0
Defined Atom Stereocenter Count:0
Undefined Atom Stereocenter Count:0
Defined Bond Stereocenter Count:0
Undefined Bond Stereocenter Count:0
Covalently-Bonded Unit Count:1
Feature 3D Acceptor Count:3
Feature 3D Donor Count:2
Feature 3D Cation Count:2
Feature 3D Ring Count:2
Effective Rotor Count:3
Conformer Sampling RMSD:0.6
CID Conformer Count:61

 

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