disodium 2-(6-amino-9H-purin-9-yl)-5-({[(hydrogen phosphonatooxy)(hydroxy)phosphoryl phosphonato]oxy}methyl)oxolane-3,4-diol

Compound number:
MolPort-039-070-017
CAS number: 987-65-5
IUPAC:
disodium 2-(6-amino-9H-purin-9-yl)-5-({[(hydrogen phosphonatooxy)(hydroxy)phosphoryl phosphonato]oxy}methyl)oxolane-3,4-diol
IUPAC traditional:
disodium 2-(6-aminopurin-9-yl)-5-({[hydrogen phosphonatooxy(hydroxy)phosphoryl phosphonato]oxy}methyl)oxolane-3,4-diol
SMILES:
[Na+].[Na+].Nc1ncnc2n(cnc12)C1OC(COP([O-])(=O)OP(O)(=O)OP(O)([O-])=O)C(O)C1O
InChI key:
TTWYZDPBDWHJOR-UHFFFAOYSA-L
Molecular formula:
C10H14N5Na2O13P3
Molecular weight: 551.145
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Compound Identifiers
Compound number: MolPort-039-070-017
CAS number: 987-65-5

Names, Synonyms and 3rd Party Identifiers
Name: ZINC000004261765
ZINC000011524397
ZINC000011726744
ZINC000033902336
MFCD00080339
Adenosine-5'-triphosphate disodium salt
ATP disodium salt

InChI
InChI: 1S/C10H16N5O13P3.2Na/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20;;/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20);;/q;2*+1/p-2
InChI key: TTWYZDPBDWHJOR-UHFFFAOYSA-L

Calculated Properties
Molecular formula: C10H14N5Na2O13P3
Molecular weight: 551.145

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2019 MolPort, v3.16, release date 11-09-2019 16:00 (+0200). All rights reserved.
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