({[({[(2R,3S,4R,5R)-5-{4-amino-5-[3-(6-{3',6'-dihydroxy-3-oxo-3H-spiro[2-benzofuran-1,9'-xanthene]-5-ylformamido}hexanamido)prop-1-yn-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-7-yl}-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)phosphonic acid

• ChemBase ID: 169046
• Molecular Formular: C41H41N6O20P3
• Molecular Mass: 1030.713723
• Monoisotopic Mass: 1030.15884763
• SMILES: c1c(cc2c(c1)C1(c3c(O2)cc(cc3)O)c2c(C(=O)O1)cc(cc2)C(=O)NCCCCCC(=O)NCC#Cc1c2c(ncnc2N)n(c1)[C@H]1[C@@H]([C@H](O)[C@@H](COP(=O)(OP(=O)(O)OP(=O)(O)O)O)O1)O)O
• Canonical SMILES: O=C(NCC#Cc1cn(c2c1c(N)ncn2)[C@@H]1O[C@@H]([C@H]([C@H]1O)O)COP(=O)(OP(=O)(OP(=O)(O)O)O)O)CCCCCNC(=O)c1ccc2c(c1)C(=O)OC12c2ccc(cc2Oc2c1ccc(c2)O)O
• InChI: InChI=1S/C41H41N6O20P3/c42-36-33-22(18-47(37(33)46-20-45-36)39-35(52)34(51)31(64-39)19-62-69(58,59)67-70(60,61)66-68(55,56)57)5-4-14-43-32(50)6-2-1-3-13-44-38(53)21-7-10-26-25(15-21)40(54)65-41(26)27-11-8-23(48)16-29(27)63-30-17-24(49)9-12-28(30)41/h7-12,15-18,20,31,34-35,39,48-49,51-52H,1-3,6,13-14,19H2,(H,43,50)(H,44,53)(H,58,59)(H,60,61)(H2,42,45,46)(H2,55,56,57)/t31-,34-,35-,39-/m1/s1
• InChIKey: JKFIASPKHCGSRA-NUDYSSNESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ({[({[(2R,3S,4R,5R)-5-{4-amino-5-[3-(6-{3',6'-dihydroxy-3-oxo-3H-spiro[2-benzofuran-1,9'-xanthene]-5-ylformamido}hexanamido)prop-1-yn-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-7-yl}-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)phosphonic acid
• IUPAC Traditional name: ({[(2R,3S,4R,5R)-5-{4-amino-5-[3-(6-{3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-ylformamido}hexanamido)prop-1-yn-1-yl]pyrrolo[2,3-d]pyrimidin-7-yl}-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxyphosphonic acid
• Synonyms: N-[6-[[3-[4-Amino-7-[5-O-[hydroxy[[hydroxy(phosphonooxy)phosphinyl]oxy]phosphinyl]-β-D-ribofuranosyl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-2-propynyl]amino]-6-oxohexyl]-3',6'-dihydroxy-3-oxospiro[isobenzofuran-1(3H),9'-[9H]xanthene]-ar-carboxamide; Fluorescein Alkynylamino-ATP

Database IDs

• CAS Number: 185971-89-5
• PubChem SID: 162263178
• PubChem CID: 71316789

CALCULATED PROPERTIES

• Acid pKa: 0.89530927
• H Acceptors: 18
• H Donor: 11
• LogD (pH = 5.5): -5.736618
• LogD (pH = 7.4): -6.193912
• Log P: -1.7144797
• Molar Refractivity: 238.8319 cm^3
• Polarizability: 92.2713 Å^3
• Polar Surface Area: 400.43 Å^2
• Rotatable Bonds: 18
• Lipinski's Rule of Five: false

DETAILS

Toronto Research Chemicals - F485280

Fluorescent ribonucleotides as substrates in terminal transferase-catalyzed labeling of DNA sequencing primers.

REFERENCES

• Igloi, G.L., et al.: BioTechniques, 21, 1084 (1996)