Details of the Drug

General Information of Drug (ID: DMDYRNF)

Drug Name

2'-Monophosphoadenosine-5'-Diphosphate

Synonyms

2'-MONOPHOSPHOADENOSINE-5'-DIPHOSPHATE; adenosine 2'-(dihydrogen phosphate) 5'-(trihydrogen diphosphate); 2-Phospho-adenosine diphosphate; 1afl; AC1L4WBL; phosphoadenosine diphosphate; AC1Q6S1C; 2'P-ADP; SCHEMBL905455; 5'-Diphosphoadenosine 2'-phosphate; DB02363; Adenosine 2'-phosphoric acid 5'-diphosphoric acid; Adenosine 5'-(trihydrogen diphorphate), 2'-(dihydrogen phosphate); [(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-phosphonooxyoxolan-2-yl]methyl phosphono hydrogen phosphate

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 4

Molecular Weight (mw)

507.18

Logarithm of the Partition Coefficient (xlogp)

-5.7

Rotatable Bond Count (rotbonds)

8

Hydrogen Bond Donor Count (hbonddonor)

7

Hydrogen Bond Acceptor Count (hbondacc)

17

Chemical Identifiers

Formula: C10H16N5O13P3
IUPAC Name: [(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-phosphonooxyoxolan-2-yl]methyl phosphono hydrogen phosphate
Canonical SMILES: C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)O)O)OP(=O)(O)O)N
InChI: InChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(27-29(17,18)19)6(16)4(26-10)1-25-31(23,24)28-30(20,21)22/h2-4,6-7,10,16H,1H2,(H,23,24)(H2,11,12,13)(H2,17,18,19)(H2,20,21,22)/t4-,6-,7-,10-/m1/s1
InChIKey: YPTPYQSAVGGMFN-KQYNXXCUSA-N