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

C40H48N10O16P2+2 — CID 129086452

IUPAC[[5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [3,4-dihydroxy-5-[6-[2-[4-(5-methylphenazin-5-ium-1-yl)oxybutanoylamino]ethylamino]purin-9-yl]oxolan-2-yl]methyl hydrogen phosphate
SMILESC[n+]1c2ccccc2nc2c(OCCCC(=O)NCCNc3ncnc4c3ncn4C3OC(COP(=O)(O)OP(=O)(O)OCC4OC([n+]5cccc(C(N)=O)c5)C(O)C4O)C(O)C3O)cccc21
InChIInChI=1S/C40H46N10O16P2/c1-48-24-9-3-2-8-23(24)47-30-25(48)10-4-11-26(30)61-16-6-12-29(51)42-13-14-43-37-31-38(45-20-44-37)50(21-46-31)40-35(55)33(53)28(65-40)19-63-68(59,60)66-67(57,58)62-18-27-32(52)34(54)39(64-27)49-15-5-7-22(17-49)36(41)56/h2-5,7-11,15,17,20-21,27-28,32-35,39-40,52-55H,6,12-14,16,18-19H2,1H3,(H4-2,41,42,43,44,45,51,56,57,58,59,60)/p+2
InChIKeyVHRUZIJELZUUIP-UHFFFAOYSA-P
MW986.83 g/mol
LogP-0.68
Rot. Bonds20

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

[[5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [3,4-dihydroxy-5-[6-[2-[4-(5-methylphenazin-5-ium-1-yl)oxybutanoylamino]ethylamino]purin-9-yl]oxolan-2-yl]methyl hydrogen phosphate (PubChem CID 129086452) has the molecular formula C40H48N10O16P2+2 and a molecular weight of 986.83 g/mol. Its IUPAC name is [[5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [3,4-dihydroxy-5-[6-[2-[4-(5-methylphenazin-5-ium-1-yl)oxybutanoylamino]ethylamino]purin-9-yl]oxolan-2-yl]methyl hydrogen phosphate.

Molecular Properties

Compound Name[[5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [3,4-dihydroxy-5-[6-[2-[4-(5-methylphenazin-5-ium-1-yl)oxybutanoylamino]ethylamino]purin-9-yl]oxolan-2-yl]methyl hydrogen phosphate
PubChem CID129086452
Molecular FormulaC40H48N10O16P2+2
Molecular Weight986.83 g/mol
Exact Mass986.27
IUPAC Name[[5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [3,4-dihydroxy-5-[6-[2-[4-(5-methylphenazin-5-ium-1-yl)oxybutanoylamino]ethylamino]purin-9-yl]oxolan-2-yl]methyl hydrogen phosphate
SMILESC[n+]1c2ccccc2nc2c(OCCCC(=O)NCCNc3ncnc4c3ncn4C3OC(COP(=O)(O)OP(=O)(O)OCC4OC([n+]5cccc(C(N)=O)c5)C(O)C4O)C(O)C3O)cccc21
InChIInChI=1S/C40H46N10O16P2/c1-48-24-9-3-2-8-23(24)47-30-25(48)10-4-11-26(30)61-16-6-12-29(51)42-13-14-43-37-31-38(45-20-44-37)50(21-46-31)40-35(55)33(53)28(65-40)19-63-68(59,60)66-67(57,58)62-18-27-32(52)34(54)39(64-27)49-15-5-7-22(17-49)36(41)56/h2-5,7-11,15,17,20-21,27-28,32-35,39-40,52-55H,6,12-14,16,18-19H2,1H3,(H4-2,41,42,43,44,45,51,56,57,58,59,60)/p+2
InChIKeyVHRUZIJELZUUIP-UHFFFAOYSA-P
XLogP-0.68
TPSA359.37 Ų
H-Bond Donors9
H-Bond Acceptors20
Rotatable Bonds20
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500986.83
LogP ≤ 5-0.68
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1020

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'}

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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] [3,4-dihydroxy-5-[6-[2-[4-(5-methylphenazin-5-ium-1-yl)oxybutanoylamino]ethylamino]purin-9-yl]oxolan-2-yl]methyl hydrogen phosphate?
The IUPAC name of [[5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [3,4-dihydroxy-5-[6-[2-[4-(5-methylphenazin-5-ium-1-yl)oxybutanoylamino]ethylamino]purin-9-yl]oxolan-2-yl]methyl hydrogen phosphate (CID 129086452) is [[5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [3,4-dihydroxy-5-[6-[2-[4-(5-methylphenazin-5-ium-1-yl)oxybutanoylamino]ethylamino]purin-9-yl]oxolan-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] [3,4-dihydroxy-5-[6-[2-[4-(5-methylphenazin-5-ium-1-yl)oxybutanoylamino]ethylamino]purin-9-yl]oxolan-2-yl]methyl hydrogen phosphate?
The canonical SMILES for [[5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [3,4-dihydroxy-5-[6-[2-[4-(5-methylphenazin-5-ium-1-yl)oxybutanoylamino]ethylamino]purin-9-yl]oxolan-2-yl]methyl hydrogen phosphate is C[n+]1c2ccccc2nc2c(OCCCC(=O)NCCNc3ncnc4c3ncn4C3OC(COP(=O)(O)OP(=O)(O)OCC4OC([n+]5cccc(C(N)=O)c5)C(O)C4O)C(O)C3O)cccc21.
What is the InChIKey of [[5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [3,4-dihydroxy-5-[6-[2-[4-(5-methylphenazin-5-ium-1-yl)oxybutanoylamino]ethylamino]purin-9-yl]oxolan-2-yl]methyl hydrogen phosphate?
The InChIKey is VHRUZIJELZUUIP-UHFFFAOYSA-P. The full InChI is InChI=1S/C40H46N10O16P2/c1-48-24-9-3-2-8-23(24)47-30-25(48)10-4-11-26(30)61-16-6-12-29(51)42-13-14-43-37-31-38(45-20-44-37)50(21-46-31)40-35(55)33(53)28(65-40)19-63-68(59,60)66-67(57,58)62-18-27-32(52)34(54)39(64-27)49-15-5-7-22(17-49)36(41)56/h2-5,7-11,15,17,20-21,27-28,32-35,39-40,52-55H,6,12-14,16,18-19H2,1H3,(H4-2,41,42,43,44,45,51,56,57,58,59,60)/p+2.
What are the key properties of [[5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [3,4-dihydroxy-5-[6-[2-[4-(5-methylphenazin-5-ium-1-yl)oxybutanoylamino]ethylamino]purin-9-yl]oxolan-2-yl]methyl hydrogen phosphate?
[[5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [3,4-dihydroxy-5-[6-[2-[4-(5-methylphenazin-5-ium-1-yl)oxybutanoylamino]ethylamino]purin-9-yl]oxolan-2-yl]methyl hydrogen phosphate has a molecular weight of 986.83 g/mol, XLogP of -0.68, 20 rotatable bonds, 9 hydrogen bond donors, and 20 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] [3,4-dihydroxy-5-[6-[2-[4-(5-methylphenazin-5-ium-1-yl)oxybutanoylamino]ethylamino]purin-9-yl]oxolan-2-yl]methyl hydrogen phosphate is sourced from PubChem (CID 129086452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).