(Q76513005)

English

[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4S)-5-[(3R)-6,7-dimethyl-2,2',5'-trioxospiro[4H-quinoxaline-3,4'-imidazolidine]-1-yl]-2,3,4-trihydroxypentyl] hydrogen phosphate

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type of chemical entity

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1 reference

803.1676992999998 dalton

1 reference

based on heuristic

inferred from isomeric SMILES

chemical formula

C₂₇H₃₅N₉O₁₆P₂

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canonical SMILES

Cc1cc2c(cc1C)N(CC(O)C(O)C(O)COP(=O)(O)OP(=O)(O)OCC1OC(n3cnc4c(N)ncnc43)C(O)C1O)C(=O)C1(NC(=O)NC1=O)N2

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based on heuristic

inferred from isomeric SMILES

isomeric SMILES

CC1=CC2=C(C=C1C)N(C(=O)[C@@]3(N2)C(=O)NC(=O)N3)C[C@@H]([C@@H]([C@@H](COP(=O)(O)OP(=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=NC6=C(N=CN=C65)N)O)O)O)O)O

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Identifiers

InChI

InChI=1S/C27H35N9O16P2/c1-10-3-12-13(4-11(10)2)35(25(43)27(33-12)24(42)32-26(44)34-27)5-14(37)18(39)15(38)6-49-53(45,46)52-54(47,48)50-7-16-19(40)20(41)23(51-16)36-9-31-17-21(28)29-8-30-22(17)36/h3-4,8-9,14-16,18-20,23,33,37-41H,5-7H2,1-2H3,(H,45,46)(H,47,48)(H2,28,29,30)(H2,32,34,42,44)/t14-,15+,16+,18-,19+,20+,23+,27+/m0/s1

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InChIKey

HUPQKJNMCVRMPP-QUWWARRSSA-N

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PubChem CID

24944442

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matched by identifier from

InChIKey

HUPQKJNMCVRMPP-QUWWARRSSA-N

1 reference

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(Q76513005)

[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4S)-5-[(3R)-6,7-dimethyl-2,2',5'-trioxospiro[4H-quinoxaline-3,4'-imidazolidine]-1-yl]-2,3,4-trihydroxypentyl] hydrogen phosphate

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