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name Structure Reference Source Properties Activities Metabolism

(2S,3S,4S,5S)-2-{[(2R,3R,4R,5S,6R)-5-{[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,5-dihydroxy-4-(phosphonooxy)hexanedioic acid

AlkaPlorer ID: AK053616

Synonym: None

IUPAC Name: (2S,3S,4S,5S)-2-[(2R,3R,4R,5S,6R)-5-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-4-phosphonooxyhexanedioic acid

Structure

SMILES: NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](CO[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@H](C(=O)O)[C@H](O)[C@H](OP(=O)(O)O)[C@H](O)C(=O)O)O[C@@H]2CO)[C@@H](O)[C@H]1O

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InChI: InChI=1S/C22H32N5O19P/c23-17-7-18(25-3-24-17)27(4-26-7)19-10(31)8(29)6(43-19)2-42-14-5(1-28)44-22(11(32)9(14)30)45-16(21(37)38)12(33)15(13(34)20(35)36)46-47(39,40)41/h3-6,8-16,19,22,28-34H,1-2H2,(H,35,36)(H,37,38)(H2,23,24,25)(H2,39,40,41)/t5-,6-,8-,9-,10-,11-,12-,13+,14-,15+,16+,19-,22-/m1/s1

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InChIKey: OTLLEIBWKHEHGU-NAUPEPNYSA-N

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Source

Species Genus Family Order Class Phylum Kingdom Domain
Bacillus thuringiensis Bacillus Bacillaceae Bacillales Bacilli Bacillota None Bacteria

Properties Information

Molecule Weight: 701.4880000000004

TPSA？: 389.5100000000001

MolLogP？: -6.3939999999999895

Number of H-Donors: 12

Number of H-Acceptors: 20

RingCount: 4

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi

Metabolism Information