Molecules/[[[(2S,3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-1',3',5'-trinitrospiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,6'-cyclohexa-1,3-diene]-6-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]methylphosphonic acid
[[[(2S,3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-1',3',5'-trinitrospiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,6'-cyclohexa-1,3-diene]-6-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]methylphosphonic acid
[[[(2S,3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-1',3',5'-trinitrospiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,6'-cyclohexa-1,3-diene]-6-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]methylphosphonic acid
Molecular Identity
[[[(2S,3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-1',3',5'-trinitrospiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,6'-cyclohexa-1,3-diene]-6-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]methylphosphonic acid
[[[(2S,3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-1',3',5'-trinitrospiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,6'-cyclohexa-1,3-diene]-6-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]methylphosphonic acid
PubChem CID: 118986999
2D Structure
Properties
C17H19N8O18P3
Molecular Formula
716.30
Molecular Weight
g/mol
716.0030
Exact Mass
Da
-5
XLogP
Drug-like (Lipinski: < 5)
385
TPSA
May have limited oral absorption
5
H-Bond Donors
22
H-Bond Acceptors
1490
Complexity
SMILES
Canonical SMILES
SMILES: C1=C(C=C(C2(C1[N+](=O)[O-])OC3C(OC(C3O2)N4C=NC5=C(N=CN=C54)N)COP(=O)(O)OP(=O)(CP(=O)(O)O)O)[N+](=O)[O-])[N+](=O)[O-]Isomeric SMILES
SMILES: C1=C(C=C([C@@]2(C1[N+](=O)[O-])O[C@@H]3[C@H](O[C@H]([C@@H]3O2)N4C=NC5=C(N=CN=C54)N)COP(=O)(O)OP(=O)(CP(=O)(O)O)O)[N+](=O)[O-])[N+](=O)[O-]Synonyms(1)
DL5
Data from PubChem (NCBI)
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Molecular Structure
[[[(2S,3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-1',3',5'-trinitrospiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,6'-cyclohexa-1,3-diene]-6-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]methylphosphonic acid
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Drug Network
Trials and conditions connected to [[[(2S,3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-1',3',5'-trinitrospiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,6'-cyclohexa-1,3-diene]-6-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]methylphosphonic acid
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