[[[(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-3'-dioxidoazaniumylidene-1',5'-dinitrospiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,6'-cyclohexa-1,4-diene]-6-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate;tetrakis(triethylazanium)

C40H77N12O19P3 — CID 75358143

IUPAC[[[(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-3'-dioxidoazaniumylidene-1',5'-dinitrospiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,6'-cyclohexa-1,4-diene]-6-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate;tetrakis(triethylazanium)
SMILESCC[NH+](CC)CC.CC[NH+](CC)CC.CC[NH+](CC)CC.CC[NH+](CC)CC.Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])O)[C@H]2OC3(O[C@H]21)C([N+](=O)[O-])=CC(=[N+]([O-])[O-])C=C3[N+](=O)[O-]
InChIInChI=1S/C16H16N8O19P3.4C6H15N/c17-13-10-14(19-4-18-13)21(5-20-10)15-12-11(7(39-15)3-38-45(34,35)43-46(36,37)42-44(31,32)33)40-16(41-12)8(23(27)28)1-6(22(25)26)2-9(16)24(29)30;4*1-4-7(5-2)6-3/h1-2,4-5,7,11-12,15H,3H2,(H6-,17,18,19,25,26,31,32,33,34,35,36,37);4*4-6H2,1-3H3/q-1;;;;/p+1/t7-,11-,12-,15-;;;;/m1..../s1
InChIKeyXTSNRUFLZVGKOU-NRBYJGOSSA-O
MW1123.04 g/mol
LogP-3.26
Rot. Bonds22

About [[[(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-3'-dioxidoazaniumylidene-1',5'-dinitrospiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,6'-cyclohexa-1,4-diene]-6-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate;tetrakis(triethylazanium)

[[[(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-3'-dioxidoazaniumylidene-1',5'-dinitrospiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,6'-cyclohexa-1,4-diene]-6-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate;tetrakis(triethylazanium) (PubChem CID 75358143) has the molecular formula C40H77N12O19P3 and a molecular weight of 1123.04 g/mol. Its IUPAC name is [[[(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-3'-dioxidoazaniumylidene-1',5'-dinitrospiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,6'-cyclohexa-1,4-diene]-6-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate;tetrakis(triethylazanium).

Molecular Properties

Compound Name[[[(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-3'-dioxidoazaniumylidene-1',5'-dinitrospiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,6'-cyclohexa-1,4-diene]-6-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate;tetrakis(triethylazanium)
PubChem CID75358143
Molecular FormulaC40H77N12O19P3
Molecular Weight1123.04 g/mol
Exact Mass1122.46
IUPAC Name[[[(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-3'-dioxidoazaniumylidene-1',5'-dinitrospiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,6'-cyclohexa-1,4-diene]-6-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate;tetrakis(triethylazanium)
SMILESCC[NH+](CC)CC.CC[NH+](CC)CC.CC[NH+](CC)CC.CC[NH+](CC)CC.Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])O)[C@H]2OC3(O[C@H]21)C([N+](=O)[O-])=CC(=[N+]([O-])[O-])C=C3[N+](=O)[O-]
InChIInChI=1S/C16H16N8O19P3.4C6H15N/c17-13-10-14(19-4-18-13)21(5-20-10)15-12-11(7(39-15)3-38-45(34,35)43-46(36,37)42-44(31,32)33)40-16(41-12)8(23(27)28)1-6(22(25)26)2-9(16)24(29)30;4*1-4-7(5-2)6-3/h1-2,4-5,7,11-12,15H,3H2,(H6-,17,18,19,25,26,31,32,33,34,35,36,37);4*4-6H2,1-3H3/q-1;;;;/p+1/t7-,11-,12-,15-;;;;/m1..../s1
InChIKeyXTSNRUFLZVGKOU-NRBYJGOSSA-O
XLogP-3.26
TPSA418.79 Ų
H-Bond Donors6
H-Bond Acceptors23
Rotatable Bonds22
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001123.04
LogP ≤ 5-3.26
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze [[[(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-3'-dioxidoazaniumylidene-1',5'-dinitrospiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,6'-cyclohexa-1,4-diene]-6-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate;tetrakis(triethylazanium) with MolForge

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Related Compounds

[(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-1,4-diene]-6-yl]methyl dihydrogen phosphate
CID 52950097
trilithium;[[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate
CID 71744269
magnesium;disodium;[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate;chloride
CID 157120449
disodium;[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] hydrogen phosphate;dihydrate
CID 56777368
disodium;[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] hydrogen phosphate;hydrate
CID 91658900
pentasodium;bis[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate
CID 154573790
[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate
CID 123131546
[(4S,6S)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl phosphono hydrogen phosphate
CID 58971959
disodium;[[[(2S,4R,5S)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-oxidophosphoryl] hydrogen phosphate
CID 136590534
dimagnesium;[[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate
CID 172874684
CID 169408575
CID 169408575
tetralithium;[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] dioxidophosphinothioyl phosphate
CID 16760270

Frequently Asked Questions

What is the IUPAC name of [[[(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-3'-dioxidoazaniumylidene-1',5'-dinitrospiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,6'-cyclohexa-1,4-diene]-6-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate;tetrakis(triethylazanium)?
The IUPAC name of [[[(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-3'-dioxidoazaniumylidene-1',5'-dinitrospiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,6'-cyclohexa-1,4-diene]-6-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate;tetrakis(triethylazanium) (CID 75358143) is [[[(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-3'-dioxidoazaniumylidene-1',5'-dinitrospiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,6'-cyclohexa-1,4-diene]-6-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate;tetrakis(triethylazanium).
What is the SMILES notation for [[[(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-3'-dioxidoazaniumylidene-1',5'-dinitrospiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,6'-cyclohexa-1,4-diene]-6-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate;tetrakis(triethylazanium)?
The canonical SMILES for [[[(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-3'-dioxidoazaniumylidene-1',5'-dinitrospiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,6'-cyclohexa-1,4-diene]-6-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate;tetrakis(triethylazanium) is CC[NH+](CC)CC.CC[NH+](CC)CC.CC[NH+](CC)CC.CC[NH+](CC)CC.Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])O)[C@H]2OC3(O[C@H]21)C([N+](=O)[O-])=CC(=[N+]([O-])[O-])C=C3[N+](=O)[O-].
What is the InChIKey of [[[(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-3'-dioxidoazaniumylidene-1',5'-dinitrospiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,6'-cyclohexa-1,4-diene]-6-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate;tetrakis(triethylazanium)?
The InChIKey is XTSNRUFLZVGKOU-NRBYJGOSSA-O. The full InChI is InChI=1S/C16H16N8O19P3.4C6H15N/c17-13-10-14(19-4-18-13)21(5-20-10)15-12-11(7(39-15)3-38-45(34,35)43-46(36,37)42-44(31,32)33)40-16(41-12)8(23(27)28)1-6(22(25)26)2-9(16)24(29)30;4*1-4-7(5-2)6-3/h1-2,4-5,7,11-12,15H,3H2,(H6-,17,18,19,25,26,31,32,33,34,35,36,37);4*4-6H2,1-3H3/q-1;;;;/p+1/t7-,11-,12-,15-;;;;/m1..../s1.
What are the key properties of [[[(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-3'-dioxidoazaniumylidene-1',5'-dinitrospiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,6'-cyclohexa-1,4-diene]-6-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate;tetrakis(triethylazanium)?
[[[(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-3'-dioxidoazaniumylidene-1',5'-dinitrospiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,6'-cyclohexa-1,4-diene]-6-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate;tetrakis(triethylazanium) has a molecular weight of 1123.04 g/mol, XLogP of -3.26, 22 rotatable bonds, 6 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for [[[(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-3'-dioxidoazaniumylidene-1',5'-dinitrospiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,6'-cyclohexa-1,4-diene]-6-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate;tetrakis(triethylazanium) is sourced from PubChem (CID 75358143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).