Adenosine Diphosphate - Compound Summary (CID 6022)
Adenosine 5'-(trihydrogen diphosphate). An adenine nucleotide containing two phosphate groups esterified to the sugar moiety at the 5'-position.
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 Drug and Chemical Information: (Total:2)
Display: Next 1 | All
 BioActivity Results:
Tested in BioAssays: All: 8 Inactive: 7
BioActivity Summary: This Compound with Similar Compounds
AID: 1479 Source: NCGC
Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2
AID: 1477 Source: NCGC
qHTS Assay for Compounds Blocking the Interaction Between CBF-beta and RUNX1 for the Treatment of Acute Myeloid Leukemia
AID: 1469 Source: NCGC
qHTS for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2
AID: 1468 Source: NCGC
qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization
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 Properties Computed from Structure:
| Molecular Weight | 427.201122 [g/mol] | | Molecular Formula | C10H15N5O10P2 | | XLogP3 | -4.6 | | H-Bond Donor | 6 | | H-Bond Acceptor | 15 | | Rotatable Bond Count | 6 | | Tautomer Count | 3 | | Exact Mass | 427.029415 | | MonoIsotopic Mass | 427.029415 | | Topological Polar Surface Area | 233 | | Heavy Atom Count | 27 | | Formal Charge | 0 | | Complexity | 638 | | Isotope Atom Count | 0 | | Defined Atom StereoCenter Count | 4 | | Undefined Atom StereoCenter Count | 0 | | Defined Bond StereoCenter Count | 0 | | Undefined Bond StereoCenter Count | 0 | | Covalently-Bonded Unit Count | 1 |
Descriptors Computed from Structure:
IUPAC Name: [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
Canonical SMILES: C1=NC2=C(C(=N1)N)N=CN2C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O
Isomeric SMILES: C1=NC2=C(C(=N1)N)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)O) O)O
InChI: InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-
10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,
12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKey: XTWYTFMLZFPYCI-KQYNXXCUSA-N
Compound Information:
 Substance Information:
Substances:
All: 813 Links Same structure: 755 Links Mixture: 58 LinksCategory: [for same structure substances]
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| Compound ID | 6022 |
| | Molecular Weight | 427.201122 [g/mol] |
| | Molecular Formula | C10H15N5O10P2 |
| | XLogP3 | -4.6 |
| | H-Bond Donor | 6 |
| | H-Bond Acceptor | 15 |
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Literature
