Molecules/2-[[(2~{R},3~{S},4~{R},5~{R})-5-[8-[3-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy]prop-1-ynyl]-6-azanyl-purin-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methylcarbamoyl]benzoic acid
2-[[(2~{R},3~{S},4~{R},5~{R})-5-[8-[3-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy]prop-1-ynyl]-6-azanyl-purin-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methylcarbamoyl]benzoic acid
2-[[(2R,3S,4R,5R)-5-[6-amino-8-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]prop-1-ynyl]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylcarbamoyl]benzoic acid
Molecular Identity
2-[[(2~{R},3~{S},4~{R},5~{R})-5-[8-[3-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy]prop-1-ynyl]-6-azanyl-purin-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methylcarbamoyl]benzoic acid
2-[[(2R,3S,4R,5R)-5-[6-amino-8-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]prop-1-ynyl]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylcarbamoyl]benzoic acid
PubChem CID: 172876310
2D Structure
Properties
C31H31N11O10
Molecular Formula
717.60
Molecular Weight
g/mol
717.2255
Exact Mass
Da
-2.6
XLogP
Drug-like (Lipinski: < 5)
314
TPSA
May have limited oral absorption
8
H-Bond Donors
18
H-Bond Acceptors
1360
Complexity
SMILES
Canonical SMILES
SMILES: C1=CC=C(C(=C1)C(=O)NCC2C(C(C(O2)N3C(=NC4=C(N=CN=C43)N)C#CCOCC5C(C(C(O5)N6C=NC7=C(N=CN=C76)N)O)O)O)O)C(=O)OIsomeric SMILES
SMILES: C1=CC=C(C(=C1)C(=O)NC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C(=NC4=C(N=CN=C43)N)C#CCOC[C@@H]5[C@H]([C@H]([C@@H](O5)N6C=NC7=C(N=CN=C76)N)O)O)O)O)C(=O)OSynonyms(2)
2-[[(2~{R},3~{S},4~{R},5~{R})-5-[8-[3-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy]prop-1-ynyl]-6-azanyl-purin-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methylcarbamoyl]benzoic acidUtr
Data from PubChem (NCBI)
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Molecular Structure
2-[[(2~{R},3~{S},4~{R},5~{R})-5-[8-[3-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy]prop-1-ynyl]-6-azanyl-purin-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methylcarbamoyl]benzoic acid
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Drug Network
Trials and conditions connected to 2-[[(2~{R},3~{S},4~{R},5~{R})-5-[8-[3-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy]prop-1-ynyl]-6-azanyl-purin-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methylcarbamoyl]benzoic acid
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