Adenosine 5′-(trihydrogen diphosphate), 3′-(dihydrogen phosphate), P′-[(3R)-3-hydroxy-2,2-dimethyl-4-[[3-[(3-nitropropyl)amino]-3-oxopropyl]amino]-4-oxobutyl] ester

CAS Registry Number®

157825-89-3

CAS Name

Adenosine 5′-(trihydrogen diphosphate), 3′-(dihydrogen phosphate), P′-[(3R)-3-hydroxy-2,2-dimethyl-4-[[3-[(3-nitropropyl)amino]-3-oxopropyl]amino]-4-oxobutyl] ester

Molecular Formula

C22H37N8O18P3

Molecular Mass

794.49

Cite this Page

Adenosine 5′-(trihydrogen diphosphate), 3′-(dihydrogen phosphate), P′-[(3R)-3-hydroxy-2,2-dimethyl-4-[[3-[(3-nitropropyl)amino]-3-oxopropyl]amino]-4-oxobutyl] ester.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/detail?cas_rn=157825-89-3 (retrieved 2024-12-24) (CAS RN: 157825-89-3).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Other Names and Identifiers

InChI

InChI=1S/C22H37N8O18P3/c1-22(2,17(33)20(34)25-6-4-13(31)24-5-3-7-30(35)36)9-45-51(42,43)48-50(40,41)44-8-12-16(47-49(37,38)39)15(32)21(46-12)29-11-28-14-18(23)26-10-27-19(14)29/h10-12,15-17,21,32-33H,3-9H2,1-2H3,(H,24,31)(H,25,34)(H,40,41)(H,42,43)(H2,23,26,27)(H2,37,38,39)/t12-,15-,16-,17+,21-/m1/s1

InChIKey

InChIKey=PUGKTLRHGHIDCJ-GORZOVPNSA-N

SMILES

O[C@H]1[C@H](N2C=3C(N=C2)=C(N)N=CN3)O[C@H](COP(OP(OCC([C@H](C(NCCC(NCCCN(=O)=O)=O)=O)O)(C)C)(=O)O)(=O)O)[C@H]1OP(=O)(O)O

Canonical SMILES

O=C(NCCCN(=O)=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC1OC(N2C=NC=3C(=NC=NC32)N)C(O)C1OP(=O)(O)O

Other Names for this Substance

  • Adenosine 5′-(trihydrogen diphosphate), 3′-(dihydrogen phosphate), P′-[(3R)-3-hydroxy-2,2-dimethyl-4-[[3-[(3-nitropropyl)amino]-3-oxopropyl]amino]-4-oxobutyl] ester

CAS INSIGHTSTM
Pile of blue, green, and white color of capsule pills with modern design light.