(1S)-1-[(7R)-4-Amino-7H-pyrrolo[3,2-d]pyrimidin-7-yl]-1,4-anhydro-5-O-(hydroxy{[hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl)-D-ribitol
[CAS# 86568-55-0]

Identification

• Name: (1S)-1-[(7R)-4-Amino-7H-pyrrolo[3,2-d]pyrimidin-7-yl]-1,4-anhydro-5-O-(hydroxy{[hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl)-D-ribitol
• Synonyms: 9-Deazaadenosine triphosphate; C9ATP
• Molecular Formula: C₁₁H₁₇N₄O₁₃P₃
• Molecular Weight: 506.19
• CAS Registry Number: 86568-55-0
• SMILES: O=P(OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)C/2c3ncnc(N)c3\N=C\2)(O)OP(=O)(O)OP(=O)(O)O
• InChI: 1S/C11H17N4O13P3/c12-11-7-6(14-3-15-11)4(1-13-7)10-9(17)8(16)5(26-10)2-25-30(21,22)28-31(23,24)27-29(18,19)20/h1,3-5,8-10,16-17H,2H2,(H,21,22)(H,23,24)(H2,12,14,15)(H2,18,19,20)/t4?,5-,8-,9-,10+/m1/s1
• InChIKey: MXSLUFGKBYJNGX-UDUKESQJSA-N

Properties

• Density: 2.56g/cm³ (Cal.)
• Boiling point: 904.674°C at 760 mmHg (Cal.)
• Flash point: 500.929°C (Cal.)