[[5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [5-[6-[2-[4-(5-ethylphenazin-5-ium-1-yl)oxybutanoylamino]ethylamino]purin-9-yl]-3-hydroxy-4-phosphonooxyoxolan-2-yl]methyl hydrogen phosphate

C41H51N10O19P3+2 — CID 129086439

IUPAC[[5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [5-[6-[2-[4-(5-ethylphenazin-5-ium-1-yl)oxybutanoylamino]ethylamino]purin-9-yl]-3-hydroxy-4-phosphonooxyoxolan-2-yl]methyl hydrogen phosphate
SMILESCC[n+]1c2ccccc2nc2c(OCCCC(=O)NCCNc3ncnc4c3ncn4C3OC(COP(=O)(O)OP(=O)(O)OCC4OC([n+]5cccc(C(N)=O)c5)C(O)C4O)C(O)C3OP(=O)(O)O)cccc21
InChIInChI=1S/C41H49N10O19P3/c1-2-50-25-10-4-3-9-24(25)48-31-26(50)11-5-12-27(31)64-17-7-13-30(52)43-14-15-44-38-32-39(46-21-45-38)51(22-47-32)41-36(69-71(57,58)59)34(54)29(68-41)20-66-73(62,63)70-72(60,61)65-19-28-33(53)35(55)40(67-28)49-16-6-8-23(18-49)37(42)56/h3-6,8-12,16,18,21-22,28-29,33-36,40-41,53-55H,2,7,13-15,17,19-20H2,1H3,(H6-2,42,43,44,45,46,52,56,57,58,59,60,61,62,63)/p+2
InChIKeyBCRPOGHAUUCXMU-UHFFFAOYSA-P
MW1080.83 g/mol
LogP-0.09
Rot. Bonds23

About [[5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [5-[6-[2-[4-(5-ethylphenazin-5-ium-1-yl)oxybutanoylamino]ethylamino]purin-9-yl]-3-hydroxy-4-phosphonooxyoxolan-2-yl]methyl hydrogen phosphate

[[5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [5-[6-[2-[4-(5-ethylphenazin-5-ium-1-yl)oxybutanoylamino]ethylamino]purin-9-yl]-3-hydroxy-4-phosphonooxyoxolan-2-yl]methyl hydrogen phosphate (PubChem CID 129086439) has the molecular formula C41H51N10O19P3+2 and a molecular weight of 1080.83 g/mol. Its IUPAC name is [[5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [5-[6-[2-[4-(5-ethylphenazin-5-ium-1-yl)oxybutanoylamino]ethylamino]purin-9-yl]-3-hydroxy-4-phosphonooxyoxolan-2-yl]methyl hydrogen phosphate.

Molecular Properties

Compound Name[[5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [5-[6-[2-[4-(5-ethylphenazin-5-ium-1-yl)oxybutanoylamino]ethylamino]purin-9-yl]-3-hydroxy-4-phosphonooxyoxolan-2-yl]methyl hydrogen phosphate
PubChem CID129086439
Molecular FormulaC41H51N10O19P3+2
Molecular Weight1080.83 g/mol
Exact Mass1080.25
IUPAC Name[[5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [5-[6-[2-[4-(5-ethylphenazin-5-ium-1-yl)oxybutanoylamino]ethylamino]purin-9-yl]-3-hydroxy-4-phosphonooxyoxolan-2-yl]methyl hydrogen phosphate
SMILESCC[n+]1c2ccccc2nc2c(OCCCC(=O)NCCNc3ncnc4c3ncn4C3OC(COP(=O)(O)OP(=O)(O)OCC4OC([n+]5cccc(C(N)=O)c5)C(O)C4O)C(O)C3OP(=O)(O)O)cccc21
InChIInChI=1S/C41H49N10O19P3/c1-2-50-25-10-4-3-9-24(25)48-31-26(50)11-5-12-27(31)64-17-7-13-30(52)43-14-15-44-38-32-39(46-21-45-38)51(22-47-32)41-36(69-71(57,58)59)34(54)29(68-41)20-66-73(62,63)70-72(60,61)65-19-28-33(53)35(55)40(67-28)49-16-6-8-23(18-49)37(42)56/h3-6,8-12,16,18,21-22,28-29,33-36,40-41,53-55H,2,7,13-15,17,19-20H2,1H3,(H6-2,42,43,44,45,46,52,56,57,58,59,60,61,62,63)/p+2
InChIKeyBCRPOGHAUUCXMU-UHFFFAOYSA-P
XLogP-0.09
TPSA405.90 Ų
H-Bond Donors10
H-Bond Acceptors21
Rotatable Bonds23
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001080.83
LogP ≤ 5-0.09
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze [[5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [5-[6-[2-[4-(5-ethylphenazin-5-ium-1-yl)oxybutanoylamino]ethylamino]purin-9-yl]-3-hydroxy-4-phosphonooxyoxolan-2-yl]methyl hydrogen phosphate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [[5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [5-[6-[2-[4-(5-ethylphenazin-5-ium-1-yl)oxybutanoylamino]ethylamino]purin-9-yl]-3-hydroxy-4-phosphonooxyoxolan-2-yl]methyl hydrogen phosphate?
The IUPAC name of [[5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [5-[6-[2-[4-(5-ethylphenazin-5-ium-1-yl)oxybutanoylamino]ethylamino]purin-9-yl]-3-hydroxy-4-phosphonooxyoxolan-2-yl]methyl hydrogen phosphate (CID 129086439) is [[5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [5-[6-[2-[4-(5-ethylphenazin-5-ium-1-yl)oxybutanoylamino]ethylamino]purin-9-yl]-3-hydroxy-4-phosphonooxyoxolan-2-yl]methyl hydrogen phosphate.
What is the SMILES notation for [[5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [5-[6-[2-[4-(5-ethylphenazin-5-ium-1-yl)oxybutanoylamino]ethylamino]purin-9-yl]-3-hydroxy-4-phosphonooxyoxolan-2-yl]methyl hydrogen phosphate?
The canonical SMILES for [[5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [5-[6-[2-[4-(5-ethylphenazin-5-ium-1-yl)oxybutanoylamino]ethylamino]purin-9-yl]-3-hydroxy-4-phosphonooxyoxolan-2-yl]methyl hydrogen phosphate is CC[n+]1c2ccccc2nc2c(OCCCC(=O)NCCNc3ncnc4c3ncn4C3OC(COP(=O)(O)OP(=O)(O)OCC4OC([n+]5cccc(C(N)=O)c5)C(O)C4O)C(O)C3OP(=O)(O)O)cccc21.
What is the InChIKey of [[5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [5-[6-[2-[4-(5-ethylphenazin-5-ium-1-yl)oxybutanoylamino]ethylamino]purin-9-yl]-3-hydroxy-4-phosphonooxyoxolan-2-yl]methyl hydrogen phosphate?
The InChIKey is BCRPOGHAUUCXMU-UHFFFAOYSA-P. The full InChI is InChI=1S/C41H49N10O19P3/c1-2-50-25-10-4-3-9-24(25)48-31-26(50)11-5-12-27(31)64-17-7-13-30(52)43-14-15-44-38-32-39(46-21-45-38)51(22-47-32)41-36(69-71(57,58)59)34(54)29(68-41)20-66-73(62,63)70-72(60,61)65-19-28-33(53)35(55)40(67-28)49-16-6-8-23(18-49)37(42)56/h3-6,8-12,16,18,21-22,28-29,33-36,40-41,53-55H,2,7,13-15,17,19-20H2,1H3,(H6-2,42,43,44,45,46,52,56,57,58,59,60,61,62,63)/p+2.
What are the key properties of [[5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [5-[6-[2-[4-(5-ethylphenazin-5-ium-1-yl)oxybutanoylamino]ethylamino]purin-9-yl]-3-hydroxy-4-phosphonooxyoxolan-2-yl]methyl hydrogen phosphate?
[[5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [5-[6-[2-[4-(5-ethylphenazin-5-ium-1-yl)oxybutanoylamino]ethylamino]purin-9-yl]-3-hydroxy-4-phosphonooxyoxolan-2-yl]methyl hydrogen phosphate has a molecular weight of 1080.83 g/mol, XLogP of -0.09, 23 rotatable bonds, 10 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for [[5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [5-[6-[2-[4-(5-ethylphenazin-5-ium-1-yl)oxybutanoylamino]ethylamino]purin-9-yl]-3-hydroxy-4-phosphonooxyoxolan-2-yl]methyl hydrogen phosphate is sourced from PubChem (CID 129086439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).