@5,6-dihydroxy-nadp|{[(2R,3R,4S,5S)-2-(6-amino-9H-purin-9-yl)-5-[({[({[(2S,3R,4R,5R)-5-[(2S,3R)-5-carbamoyl-2,3-dihydroxy-1,2,3,4-tetrahydropyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)ph...

General Information

Structure

Molecular Formula

C₂₁H₃₂N₇O₁₉P₃

Molecular Mass

779.435563

Exact Mass

779.09658173

Charge

InChI

InChI=1S/C21H32N7O19P3/c22-16-11-18(25-5-24-16)28(6-26-11)21-15(46-48(35,36)37)13(31)10(45-21)4-43-50(40,41)47-49(38,39)42-3-9-12(30)14(32)20(44-9)27-2-7(17(23)33)1-8(29)19(27)34/h2,5-6,8-10,12-15,19-21,29-32,34H,1,3-4H2,(H2,23,33)(H,38,39)(H,40,41)(H2,22,24,25)(H2,35,36,37)/t8-,9+,10+,12+,13+,14-,15-,19+,20-,21-/m1/s1

InChIKey

LRAVAOPKUBJONV-MFVBCOROSA-N

Canonic Smiles

O[C@@H]1[C@@H](O)[C@@H](O[C@H]1N1C=C(C[C@H]([C@@H]1O)O)C(=O)N)CO[P@](=O)(O[P@@](=O)(OC[C@@H]1O[C@H]([C@@H]([C@H]1O)OP(=O)(O)O)n1cnc2c1ncnc2N)O)O

Isomeric Smiles

NC(=O)C1=CN([C@@H](O)[C@H](O)C1)[C@@H]1O[C@@H](CO[P@@](=O)(O)O[P@](=O)(O)OC[C@@H]2O[C@H]([C@H](OP(=O)(O)O)[C@H]2O)n2cnc3c2ncnc3N)[C@H](O)[C@H]1O

Calculated Properties

JChem

Acid pKa

0.65010667

H Acceptors

H Donor

LogD (pH = 5.5)

-12.412972

LogD (pH = 7.4)

-14.140291

Log P

-8.906737

Molar Refractivity

156.1709

Polarizability

62.996906

Polar Surface Area

404.61

Rotatable Bonds

Lipinski's Rule of Five

false

ALOGPS 2.1

Log P

-1.42

LOG S

-2.17

Solubility (Water)

5.26e+00 g/l

Data Source

Academic Data

Data Source

Names and Identifiers

IUPAC Traditional name

@5,6-dihydroxy-nadp

IUPAC name

{[(2R,3R,4S,5S)-2-(6-amino-9H-purin-9-yl)-5-[({[({[(2S,3R,4R,5R)-5-[(2S,3R)-5-carbamoyl-2,3-dihydroxy-1,2,3,4-tetrahydropyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)methyl]-4-hydroxyoxolan-3-yl]oxy}phosphonic acid

Synonyms

5,6-Dihydroxy-Nadp

Names and Identifiers

Registration numbers

PubChem SID

16096551846506343

PubChem CID

46936348

Registration numbers

Properties

No Data Available

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