(2S)-2-[(4R)-4-carboxy-4-[(2R)-2-{[hydroxy({[(2S,3S,4R)-2,3,4-trihydroxy-5-{8-hydroxy-2,4-dioxo-2H,3H,4H,10H-pyrimido[4,5-b]quinolin-10-yl}pentyl]oxy})phosphoryl]oxy}propanamido]butanamido]pentanedioic acid

• ChemBase ID: 3550
• Molecular Formular: C29H36N5O18P
• Molecular Mass: 773.592601
• Monoisotopic Mass: 773.17929597
• SMILES: C[C@@H](O[P@](=O)(O)OC[C@H](O)[C@@H](O)[C@H](O)Cn1c2cc(O)ccc2cc2c(=O)[nH]c(=O)nc12)C(=O)N[C@H](CCC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O
• Canonical SMILES: O=C(N[C@H](C(=O)O)CCC(=O)O)CC[C@H](C(=O)O)NC(=O)[C@H](O[P@@](=O)(OC[C@@H]([C@H]([C@@H](Cn1c2cc(O)ccc2cc2c1nc(=O)[nH]c2=O)O)O)O)O)C
• InChI: InChI=1S/C29H36N5O18P/c1-12(25(42)31-17(28(46)47)4-6-21(38)30-16(27(44)45)5-7-22(39)40)52-53(49,50)51-11-20(37)23(41)19(36)10-34-18-9-14(35)3-2-13(18)8-15-24(34)32-29(48)33-26(15)43/h2-3,8-9,12,16-17,19-20,23,35-37,41H,4-7,10-11H2,1H3,(H,30,38)(H,31,42)(H,39,40)(H,44,45)(H,46,47)(H,49,50)(H,33,43,48)/t12-,16+,17-,19-,20+,23+/m1/s1
• InChIKey: GEHSZWRGPHDXJO-ALELSXGZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[(4R)-4-carboxy-4-[(2R)-2-{[hydroxy({[(2S,3S,4R)-2,3,4-trihydroxy-5-{8-hydroxy-2,4-dioxo-2H,3H,4H,10H-pyrimido[4,5-b]quinolin-10-yl}pentyl]oxy})phosphoryl]oxy}propanamido]butanamido]pentanedioic acid
• IUPAC Traditional name: @coenzyme F420
• Synonyms: Coenzyme F420

Database IDs

• CAS Number: 64885-97-8
• PubChem SID: 46504684; 160966988
• PubChem CID: 46936827

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.7776984
• H Acceptors: 18
• H Donor: 11
• LogD (pH = 5.5): -11.459131
• LogD (pH = 7.4): -16.254925
• Log P: -3.7293096
• Molar Refractivity: 170.8802 cm^3
• Polarizability: 66.65809 Å^3
• Polar Surface Area: 368.55 Å^2
• Rotatable Bonds: 20
• Lipinski's Rule of Five: false

ALOGPS 2.1

• Log P: -0.97
• LOG S: -3.43
• Solubility (Water): 2.89e-01 g/l

DETAILS

DrugBank - DB03913

Drug information: experimental