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81827-31-8

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Basic Information
CAS No.: 81827-31-8
Name: 2-N-ACETYL-1',2'-DI-O-ACETYL-6-BIOPTERIN
Article Data: 2
Molecular Structure:
Molecular Structure of 81827-31-8 (2-N-ACETYL-1',2'-DI-O-ACETYL-6-BIOPTERIN)
Formula: C15H17N5O6
Molecular Weight: 363.33
Synonyms: Acetamide, N-[6-[1,2-bis(acetyloxy)propyl]-1,4-dihydro-4-oxo-2-pteridinyl]-, [S-(R*,S*)]-;N2,1',2'-O-Triacetyl-L-biopterin;Triacetyl-L-erythro-biopterin;
Density: 1.519 g/cm3
Melting Point: 155 °C
PSA: 153.23000
LogP: 0.30030
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  • 2-N-Acetyl-1',2'-di-O-acetyl-6-biopterin

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Specification

The CAS registry number of Acetamide, N-[6-[(1R,2S)-1,2-bis(acetyloxy)propyl]-1,4-dihydro-4-oxo-2-pteridinyl]- is 81827-31-8. The systematic name is (1R,2S)-1-[2-(acetylamino)-4-oxo-1,4-dihydropteridin-6-yl]propane-1,2-diyl diacetate. In addition, the molecular formula is C15H17N5O6 and the molecular weight is 363.33. What's more, it is a kind of beige solid and belongs to the class of Fluorescent Labels & Indicators.

Physical properties about Acetamide, N-[6-[(1R,2S)-1,2-bis(acetyloxy)propyl]-1,4-dihydro-4-oxo-2-pteridinyl]- are: (1)ACD/LogP: -0.02; (2)# of Rule of 5 Violations: 1; (3)#H bond acceptors: 11; (4)#H bond donors: 2; (5)#Freely Rotating Bonds: 6; (6)Polar Surface Area: 148.94 Å2; (7)Index of Refraction: 1.65; (8)Molar Refractivity: 87.292 cm3; (9)Molar Volume: 239.194 cm3; (10)Polarizability: 34.605 ×10-24cm3; (11)Surface Tension: 55.772 dyne/cm; (12)Density: 1.519 g/cm3.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O[C@@H](C)[C@H](OC(=O)C)c1nc2c(nc1)N/C(=N\C2=O)NC(=O)C)C
(2)InChI: InChI=1/C15H17N5O6/c1-6(25-8(3)22)12(26-9(4)23)10-5-16-13-11(18-10)14(24)20-15(19-13)17-7(2)21/h5-6,12H,1-4H3,(H2,16,17,19,20,21,24)/t6-,12-/m0/s1
(3)InChIKey: LGFCDAMAYHYAKC-QTTZVWFDBY