trisodium (2R,3S,4R,5R)-5-{5-[(1E)-3-aminoprop-1-en-1-yl]-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl}-3,4-dihydroxyoxolan-2-yl {[(hydrogen phosphonatomethyl)phosphinato]methyl}phosphonate

• ChemBase ID: 132645
• Molecular Formular: C13H19N3Na3O13P3
• Molecular Mass: 587.192853
• Monoisotopic Mass: 586.98238042
• SMILES: c1c(c(=O)[nH]c(=O)n1[C@H]1[C@@H]([C@@H]([C@H](O1)OP(=O)(CP(=O)(CP(=O)(O)[O-])[O-])[O-])O)O)/C=C/CN.[Na+].[Na+].[Na+]
• Canonical SMILES: NC/C=C/c1cn(c(=O)[nH]c1=O)[C@@H]1O[C@@H]([C@H]([C@H]1O)O)OP(=O)(CP(=O)(CP(=O)(O)[O-])[O-])[O-].[Na+].[Na+].[Na+]
• InChI: InChI=1S/C13H22N3O13P3.3Na/c14-3-1-2-7-4-16(13(20)15-10(7)19)11-8(17)9(18)12(28-11)29-32(26,27)6-30(21,22)5-31(23,24)25;;;/h1-2,4,8-9,11-12,17-18H,3,5-6,14H2,(H,21,22)(H,26,27)(H,15,19,20)(H2,23,24,25);;;/q;3*+1/p-3/b2-1+;;;/t8-,9+,11-,12-;;;/m1.../s1
• InChIKey: MFRKSTHYXMPZPJ-ZPVWDQBGSA-K

NAMES AND DATABASE IDS

Names

• IUPAC name: trisodium (2R,3S,4R,5R)-5-{5-[(1E)-3-aminoprop-1-en-1-yl]-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl}-3,4-dihydroxyoxolan-2-yl {[(hydrogen phosphonatomethyl)phosphinato]methyl}phosphonate
• IUPAC Traditional name: trisodium (2R,3S,4R,5R)-5-{5-[(1E)-3-aminoprop-1-en-1-yl]-2,4-dioxo-3H-pyrimidin-1-yl}-3,4-dihydroxyoxolan-2-yl (hydrogen phosphonatomethylphosphinato)methylphosphonate
• Synonyms: AA-UTP; Aminoallyl-UTP sodium salt; 5-[3-氨基烯丙基]尿苷 5′-三磷酸盐; 氨基烯丙基-UTP 钠盐

Database IDs

• CAS Number: 75221-88-4
• MDL Number: MFCD00084720
• PubChem SID: 24891009; 162226922
• PubChem CID: 16218928

CALCULATED PROPERTIES

• Acid pKa: 0.79768217
• H Acceptors: 13
• H Donor: 5
• LogD (pH = 5.5): -10.107634
• LogD (pH = 7.4): -10.199541
• Log P: -5.908621
• Molar Refractivity: 99.8559 cm^3
• Polarizability: 41.523693 Å^3
• Polar Surface Area: 274.97 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: lyophilized powder

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥75%
• Quality Level: PREMIUM