[9-[5-[[11-[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-11-oxoundecyl]carbamoyl]-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium

C46H56N8O12P+ — CID 59701670

IUPAC[9-[5-[[11-[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-11-oxoundecyl]carbamoyl]-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
SMILESCN(C)c1ccc2c(-c3cc(C(=O)NCCCCCCCCCCC(=O)OP(=O)(O)OC[C@H]4O[C@@H](n5cnc6c(N)ncnc65)[C@@H](O)C4O)ccc3C(=O)O)c3ccc(=[N+](C)C)cc-3oc2c1
InChIInChI=1S/C46H55N8O12P/c1-52(2)28-15-18-31-34(22-28)64-35-23-29(53(3)4)16-19-32(35)38(31)33-21-27(14-17-30(33)46(59)60)44(58)48-20-12-10-8-6-5-7-9-11-13-37(55)66-67(61,62)63-24-36-40(56)41(57)45(65-36)54-26-51-39-42(47)49-25-50-43(39)54/h14-19,21-23,25-26,36,40-41,45,56-57H,5-13,20,24H2,1-4H3,(H4-,47,48,49,50,58,59,60,61,62)/p+1/t36-,40?,41+,45-/m1/s1
InChIKeyAHMPCHNWMTWJMR-JZCVAXMNSA-O
MW943.97 g/mol
LogP4.94
Rot. Bonds20

About [9-[5-[[11-[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-11-oxoundecyl]carbamoyl]-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium

[9-[5-[[11-[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-11-oxoundecyl]carbamoyl]-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium (PubChem CID 59701670) has the molecular formula C46H56N8O12P+ and a molecular weight of 943.97 g/mol. Its IUPAC name is [9-[5-[[11-[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-11-oxoundecyl]carbamoyl]-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium.

Molecular Properties

Compound Name[9-[5-[[11-[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-11-oxoundecyl]carbamoyl]-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
PubChem CID59701670
Molecular FormulaC46H56N8O12P+
Molecular Weight943.97 g/mol
Exact Mass943.37
IUPAC Name[9-[5-[[11-[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-11-oxoundecyl]carbamoyl]-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
SMILESCN(C)c1ccc2c(-c3cc(C(=O)NCCCCCCCCCCC(=O)OP(=O)(O)OC[C@H]4O[C@@H](n5cnc6c(N)ncnc65)[C@@H](O)C4O)ccc3C(=O)O)c3ccc(=[N+](C)C)cc-3oc2c1
InChIInChI=1S/C46H55N8O12P/c1-52(2)28-15-18-31-34(22-28)64-35-23-29(53(3)4)16-19-32(35)38(31)33-21-27(14-17-30(33)46(59)60)44(58)48-20-12-10-8-6-5-7-9-11-13-37(55)66-67(61,62)63-24-36-40(56)41(57)45(65-36)54-26-51-39-42(47)49-25-50-43(39)54/h14-19,21-23,25-26,36,40-41,45,56-57H,5-13,20,24H2,1-4H3,(H4-,47,48,49,50,58,59,60,61,62)/p+1/t36-,40?,41+,45-/m1/s1
InChIKeyAHMPCHNWMTWJMR-JZCVAXMNSA-O
XLogP4.94
TPSA277.93 Ų
H-Bond Donors6
H-Bond Acceptors16
Rotatable Bonds20
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500943.97
LogP ≤ 54.94
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'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 [9-[5-[[11-[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-11-oxoundecyl]carbamoyl]-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium?
The IUPAC name of [9-[5-[[11-[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-11-oxoundecyl]carbamoyl]-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium (CID 59701670) is [9-[5-[[11-[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-11-oxoundecyl]carbamoyl]-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium.
What is the SMILES notation for [9-[5-[[11-[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-11-oxoundecyl]carbamoyl]-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium?
The canonical SMILES for [9-[5-[[11-[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-11-oxoundecyl]carbamoyl]-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium is CN(C)c1ccc2c(-c3cc(C(=O)NCCCCCCCCCCC(=O)OP(=O)(O)OC[C@H]4O[C@@H](n5cnc6c(N)ncnc65)[C@@H](O)C4O)ccc3C(=O)O)c3ccc(=[N+](C)C)cc-3oc2c1.
What is the InChIKey of [9-[5-[[11-[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-11-oxoundecyl]carbamoyl]-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium?
The InChIKey is AHMPCHNWMTWJMR-JZCVAXMNSA-O. The full InChI is InChI=1S/C46H55N8O12P/c1-52(2)28-15-18-31-34(22-28)64-35-23-29(53(3)4)16-19-32(35)38(31)33-21-27(14-17-30(33)46(59)60)44(58)48-20-12-10-8-6-5-7-9-11-13-37(55)66-67(61,62)63-24-36-40(56)41(57)45(65-36)54-26-51-39-42(47)49-25-50-43(39)54/h14-19,21-23,25-26,36,40-41,45,56-57H,5-13,20,24H2,1-4H3,(H4-,47,48,49,50,58,59,60,61,62)/p+1/t36-,40?,41+,45-/m1/s1.
What are the key properties of [9-[5-[[11-[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-11-oxoundecyl]carbamoyl]-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium?
[9-[5-[[11-[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-11-oxoundecyl]carbamoyl]-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium has a molecular weight of 943.97 g/mol, XLogP of 4.94, 20 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [9-[5-[[11-[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-11-oxoundecyl]carbamoyl]-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium is sourced from PubChem (CID 59701670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).