disodium hydrate [(2R,3S,4R,5R)-5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl {[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl phosphonato]oxy}phosphonate

• ChemBase ID: 133004
• Molecular Formular: C15H24N2Na2O18P2
• Molecular Mass: 628.280722
• Monoisotopic Mass: 628.02947376
• SMILES: c1cn(c(=O)[nH]c1=O)[C@H]1[C@@H]([C@@H]([C@H](O1)COP(=O)([O-])OP(=O)([O-])O[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O.O.[Na+].[Na+]
• Canonical SMILES: OC[C@H]1O[C@H](OP(=O)(OP(=O)(OC[C@H]2O[C@H]([C@@H]([C@@H]2O)O)n2ccc(=O)[nH]c2=O)[O-])[O-])[C@@H]([C@H]([C@@H]1O)O)O.O.[Na+].[Na+]
• InChI: InChI=1S/C15H24N2O17P2.2Na.H2O/c18-3-5-8(20)10(22)12(24)14(32-5)33-36(28,29)34-35(26,27)30-4-6-9(21)11(23)13(31-6)17-2-1-7(19)16-15(17)25;;;/h1-2,5-6,8-14,18,20-24H,3-4H2,(H,26,27)(H,28,29)(H,16,19,25);;;1H2/q;2*+1;/p-2/t5-,6-,8-,9-,10+,11-,12-,13-,14-;;;/m1.../s1
• InChIKey: SRHFBUUOPANXBG-WSIJJEQHSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: disodium hydrate [(2R,3S,4R,5R)-5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl {[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl phosphonato]oxy}phosphonate
• IUPAC Traditional name: disodium hydrate [(2R,3S,4R,5R)-5-(2,4-dioxo-3H-pyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl [(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl phosphonato]oxyphosphonate
• Synonyms: UDP-Glc; UDP-glucose; UDPG; Uridine 5′-diphosphoglucose disodium salt hydrate from Saccharomyces cerevisiae; 尿苷-5′-二磷酸葡萄糖 二钠盐 来源于酿酒酵母

Database IDs

• CAS Number: 28053-08-9(anhydrous)
• MDL Number: MFCD20441966
• PubChem SID: 162227281; 24900648
• PubChem CID: 71308616

CALCULATED PROPERTIES

• Acid pKa: 1.7326003
• H Acceptors: 14
• H Donor: 7
• LogD (pH = 5.5): -9.414037
• LogD (pH = 7.4): -9.745448
• Log P: -4.9966083
• Molar Refractivity: 104.2124 cm^3
• Polarizability: 44.02095 Å^3
• Polar Surface Area: 297.2 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C

Product Information

• Purity: ≥98%

DETAILS

Sigma Aldrich - U4625

包装
10 mg in autosmp vl