[[5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [3,4-dihydroxy-5-[6-[2-[4-(10-methylacridin-10-ium-1-yl)oxybutanoylamino]ethylamino]purin-9-yl]oxolan-2-yl]methyl hydrogen phosphate

C41H49N9O16P2+2 — CID 129086428

IUPAC[[5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [3,4-dihydroxy-5-[6-[2-[4-(10-methylacridin-10-ium-1-yl)oxybutanoylamino]ethylamino]purin-9-yl]oxolan-2-yl]methyl hydrogen phosphate
SMILESC[n+]1c2ccccc2cc2c(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/C41H47N9O16P2/c1-48-26-9-3-2-7-23(26)17-25-27(48)10-4-11-28(25)61-16-6-12-31(51)43-13-14-44-38-32-39(46-21-45-38)50(22-47-32)41-36(55)34(53)30(65-41)20-63-68(59,60)66-67(57,58)62-19-29-33(52)35(54)40(64-29)49-15-5-8-24(18-49)37(42)56/h2-5,7-11,15,17-18,21-22,29-30,33-36,40-41,52-55H,6,12-14,16,19-20H2,1H3,(H4-2,42,43,44,45,46,51,56,57,58,59,60)/p+2
InChIKeyVMAWVZQWTQVRIP-UHFFFAOYSA-P
MW985.84 g/mol
LogP-0.08
Rot. Bonds20

About [[5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [3,4-dihydroxy-5-[6-[2-[4-(10-methylacridin-10-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-(10-methylacridin-10-ium-1-yl)oxybutanoylamino]ethylamino]purin-9-yl]oxolan-2-yl]methyl hydrogen phosphate (PubChem CID 129086428) has the molecular formula C41H49N9O16P2+2 and a molecular weight of 985.84 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-(10-methylacridin-10-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-(10-methylacridin-10-ium-1-yl)oxybutanoylamino]ethylamino]purin-9-yl]oxolan-2-yl]methyl hydrogen phosphate
PubChem CID129086428
Molecular FormulaC41H49N9O16P2+2
Molecular Weight985.84 g/mol
Exact Mass985.28
IUPAC Name[[5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [3,4-dihydroxy-5-[6-[2-[4-(10-methylacridin-10-ium-1-yl)oxybutanoylamino]ethylamino]purin-9-yl]oxolan-2-yl]methyl hydrogen phosphate
SMILESC[n+]1c2ccccc2cc2c(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/C41H47N9O16P2/c1-48-26-9-3-2-7-23(26)17-25-27(48)10-4-11-28(25)61-16-6-12-31(51)43-13-14-44-38-32-39(46-21-45-38)50(22-47-32)41-36(55)34(53)30(65-41)20-63-68(59,60)66-67(57,58)62-19-29-33(52)35(54)40(64-29)49-15-5-8-24(18-49)37(42)56/h2-5,7-11,15,17-18,21-22,29-30,33-36,40-41,52-55H,6,12-14,16,19-20H2,1H3,(H4-2,42,43,44,45,46,51,56,57,58,59,60)/p+2
InChIKeyVMAWVZQWTQVRIP-UHFFFAOYSA-P
XLogP-0.08
TPSA346.48 Ų
H-Bond Donors9
H-Bond Acceptors19
Rotatable Bonds20
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500985.84
LogP ≤ 5-0.08
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1019

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-(10-methylacridin-10-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-(10-methylacridin-10-ium-1-yl)oxybutanoylamino]ethylamino]purin-9-yl]oxolan-2-yl]methyl hydrogen phosphate (CID 129086428) is [[5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [3,4-dihydroxy-5-[6-[2-[4-(10-methylacridin-10-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-(10-methylacridin-10-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-(10-methylacridin-10-ium-1-yl)oxybutanoylamino]ethylamino]purin-9-yl]oxolan-2-yl]methyl hydrogen phosphate is C[n+]1c2ccccc2cc2c(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-(10-methylacridin-10-ium-1-yl)oxybutanoylamino]ethylamino]purin-9-yl]oxolan-2-yl]methyl hydrogen phosphate?
The InChIKey is VMAWVZQWTQVRIP-UHFFFAOYSA-P. The full InChI is InChI=1S/C41H47N9O16P2/c1-48-26-9-3-2-7-23(26)17-25-27(48)10-4-11-28(25)61-16-6-12-31(51)43-13-14-44-38-32-39(46-21-45-38)50(22-47-32)41-36(55)34(53)30(65-41)20-63-68(59,60)66-67(57,58)62-19-29-33(52)35(54)40(64-29)49-15-5-8-24(18-49)37(42)56/h2-5,7-11,15,17-18,21-22,29-30,33-36,40-41,52-55H,6,12-14,16,19-20H2,1H3,(H4-2,42,43,44,45,46,51,56,57,58,59,60)/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-(10-methylacridin-10-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-(10-methylacridin-10-ium-1-yl)oxybutanoylamino]ethylamino]purin-9-yl]oxolan-2-yl]methyl hydrogen phosphate has a molecular weight of 985.84 g/mol, XLogP of -0.08, 20 rotatable bonds, 9 hydrogen bond donors, and 19 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-(10-methylacridin-10-ium-1-yl)oxybutanoylamino]ethylamino]purin-9-yl]oxolan-2-yl]methyl hydrogen phosphate is sourced from PubChem (CID 129086428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).