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46506343 molecular structure
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{[(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

ChemBase ID: 2064
Molecular Formular: C21H32N7O19P3
Molecular Mass: 779.435563
Monoisotopic Mass: 779.09658173
SMILES and InChIs

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
Canonical 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
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

Cite this record

CBID:2064 http://www.chembase.cn/molecule-2064.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
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
IUPAC Traditional name
@5,6-dihydroxy-nadp
Synonyms
5,6-Dihydroxy-Nadp
PubChem SID
46506343
160965518
PubChem CID
46936348

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem ALOGPS 2.1
Lipinski's Rule of Five false  Acid pKa 0.65010667 
H Acceptors 20  H Donor 11 
LogD (pH = 5.5) -12.412972  LogD (pH = 7.4) -14.140291 
Log P -8.906737  Molar Refractivity 156.1709 cm3
Polarizability 62.996906 Å3 Polar Surface Area 404.61 Å2
Rotatable Bonds 13 
Solubility (Water) 5.26e+00 g/l  Log P -1.42 
LOG S -2.17 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

DrugBank DrugBank
DrugBank - DB02319 external link
Drug information: experimental

REFERENCES

REFERENCES

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PATENTS

PATENTS

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