4-methylbenzene-1-sulfonic acid 1,5-diethyl (2S)-2-{[4-(2-{2-amino-4-oxo-3H,4H,7H-pyrrolo[2,3-d]pyrimidin-5-yl}ethyl)phenyl]formamido}pentanedioate

• ChemBase ID: 288864
• Molecular Formular: C31H37N5O9S
• Molecular Mass: 655.71858
• Monoisotopic Mass: 655.23119879
• SMILES: O=C(OCC)[C@@H](NC(=O)c1ccc(CCc2c[nH]c3nc(N)[nH]c(=O)c23)cc1)CCC(=O)OCC.O=S(=O)(c1ccc(C)cc1)O
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)O.CCOC(=O)[C@@H](NC(=O)c1ccc(cc1)CCc1c[nH]c2c1c(=O)[nH]c(n2)N)CCC(=O)OCC
• InChI: InChI=1S/C24H29N5O6.C7H8O3S/c1-3-34-18(30)12-11-17(23(33)35-4-2)27-21(31)15-8-5-14(6-9-15)7-10-16-13-26-20-19(16)22(32)29-24(25)28-20;1-6-2-4-7(5-3-6)11(8,9)10/h5-6,8-9,13,17H,3-4,7,10-12H2,1-2H3,(H,27,31)(H4,25,26,28,29,32);2-5H,1H3,(H,8,9,10)/t17-;/m0./s1
• InChIKey: UANBXQTVHOIGGQ-LMOVPXPDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methylbenzene-1-sulfonic acid 1,5-diethyl (2S)-2-{[4-(2-{2-amino-4-oxo-3H,4H,7H-pyrrolo[2,3-d]pyrimidin-5-yl}ethyl)phenyl]formamido}pentanedioate
• IUPAC Traditional name: toluenesulfonic acid 1,5-diethyl (2S)-2-{[4-(2-{2-amino-4-oxo-3H,7H-pyrrolo[2,3-d]pyrimidin-5-yl}ethyl)phenyl]formamido}pentanedioate
• Synonyms: (S)-Diethyl 2-(4-(2-(2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl)benzamido)pentanedioate 4-methylbenzenesulfonate

Database IDs

• CAS Number: 165049-28-5
• PubChem SID: 180674395
• PubChem CID: 53486213

CALCULATED PROPERTIES

• Acid pKa: 11.069486
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 1.959507
• LogD (pH = 7.4): 1.9757034
• Log P: 1.9759166
• Molar Refractivity: 128.9184 cm^3
• Polarizability: 48.006794 Å^3
• Polar Surface Area: 164.97 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 95+%