[9-[2-[3-[4-[3-[[[[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]amino]propyl]piperazin-1-yl]propylcarbamoyl]-4-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium

C45H59N11O15P3+ — CID 25197218

IUPAC[9-[2-[3-[4-[3-[[[[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]amino]propyl]piperazin-1-yl]propylcarbamoyl]-4-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
SMILESCN(C)c1ccc2c(-c3ccc(C(=O)O)cc3C(=O)NCCCN3CCN(CCCNP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]4O[C@@H](n5cnc6c(N)ncnc65)C[C@@H]4O)CC3)c3ccc(=[N+](C)C)cc-3oc2c1
InChIInChI=1S/C45H58N11O15P3/c1-52(2)29-8-11-32-36(22-29)68-37-23-30(53(3)4)9-12-33(37)40(32)31-10-7-28(45(59)60)21-34(31)44(58)47-13-5-15-54-17-19-55(20-18-54)16-6-14-51-72(61,62)70-74(65,66)71-73(63,64)67-25-38-35(57)24-39(69-38)56-27-50-41-42(46)48-26-49-43(41)56/h7-12,21-23,26-27,35,38-39,57H,5-6,13-20,24-25H2,1-4H3,(H7-,46,47,48,49,51,58,59,60,61,62,63,64,65,66)/p+1/t35-,38+,39+/m0/s1
InChIKeyMYQGQVQDNYKAMO-HIBAWFODSA-O
MW1086.95 g/mol
LogP3.14
Rot. Bonds21

About [9-[2-[3-[4-[3-[[[[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]amino]propyl]piperazin-1-yl]propylcarbamoyl]-4-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium

[9-[2-[3-[4-[3-[[[[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]amino]propyl]piperazin-1-yl]propylcarbamoyl]-4-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium (PubChem CID 25197218) has the molecular formula C45H59N11O15P3+ and a molecular weight of 1086.95 g/mol. Its IUPAC name is [9-[2-[3-[4-[3-[[[[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]amino]propyl]piperazin-1-yl]propylcarbamoyl]-4-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium.

Molecular Properties

Compound Name[9-[2-[3-[4-[3-[[[[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]amino]propyl]piperazin-1-yl]propylcarbamoyl]-4-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
PubChem CID25197218
Molecular FormulaC45H59N11O15P3+
Molecular Weight1086.95 g/mol
Exact Mass1086.34
IUPAC Name[9-[2-[3-[4-[3-[[[[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]amino]propyl]piperazin-1-yl]propylcarbamoyl]-4-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
SMILESCN(C)c1ccc2c(-c3ccc(C(=O)O)cc3C(=O)NCCCN3CCN(CCCNP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]4O[C@@H](n5cnc6c(N)ncnc65)C[C@@H]4O)CC3)c3ccc(=[N+](C)C)cc-3oc2c1
InChIInChI=1S/C45H58N11O15P3/c1-52(2)29-8-11-32-36(22-29)68-37-23-30(53(3)4)9-12-33(37)40(32)31-10-7-28(45(59)60)21-34(31)44(58)47-13-5-15-54-17-19-55(20-18-54)16-6-14-51-72(61,62)70-74(65,66)71-73(63,64)67-25-38-35(57)24-39(69-38)56-27-50-41-42(46)48-26-49-43(41)56/h7-12,21-23,26-27,35,38-39,57H,5-6,13-20,24-25H2,1-4H3,(H7-,46,47,48,49,51,58,59,60,61,62,63,64,65,66)/p+1/t35-,38+,39+/m0/s1
InChIKeyMYQGQVQDNYKAMO-HIBAWFODSA-O
XLogP3.14
TPSA342.97 Ų
H-Bond Donors8
H-Bond Acceptors19
Rotatable Bonds21
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001086.95
LogP ≤ 53.14
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1019

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'}

Analyze [9-[2-[3-[4-[3-[[[[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]amino]propyl]piperazin-1-yl]propylcarbamoyl]-4-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium with MolForge

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Related Compounds

[9-[2-carboxy-5-[2-[2-[2-[3-[1-[(2S,4S,5R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynylcarbamoyloxy]ethoxy]propan-2-yloxy]ethylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
CID 132577458
[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] 2-[2-[[2-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]benzoyl]amino]ethoxy]ethyl hydrogen phosphate
CID 10153784
[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;N,N-diethylethanamine
CID 170896619
[[(2S,3R,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 46936612
4-[6-[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[(2R,3S,5R)-3-[[(2R,3S,5R)-3-[[(2R,3S,5R)-3-[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[(2R,3S,5R)-3-[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyhexylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
CID 177417727
[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl methyl hydrogen phosphate
CID 54550870
[6-aminohexoxy(hydroxy)phosphoryl] [[[[[5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate
CID 123973353
[9-[4-carboxy-2-(2-methylpropylcarbamoyl)phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
CID 163933384
[6-aminohexoxy(hydroxy)phosphoryl] [[[(2R,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate
CID 89021782
[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy-[[4-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]methoxy]phosphoryl] hydrogen phosphate
CID 25197217
[9-[2-carboxy-5-[3-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
CID 10124069
[[[(2R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-N-[6-(methylamino)hexyl]phosphonamidic acid
CID 176826330

Frequently Asked Questions

What is the IUPAC name of [9-[2-[3-[4-[3-[[[[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]amino]propyl]piperazin-1-yl]propylcarbamoyl]-4-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium?
The IUPAC name of [9-[2-[3-[4-[3-[[[[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]amino]propyl]piperazin-1-yl]propylcarbamoyl]-4-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium (CID 25197218) is [9-[2-[3-[4-[3-[[[[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]amino]propyl]piperazin-1-yl]propylcarbamoyl]-4-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium.
What is the SMILES notation for [9-[2-[3-[4-[3-[[[[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]amino]propyl]piperazin-1-yl]propylcarbamoyl]-4-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium?
The canonical SMILES for [9-[2-[3-[4-[3-[[[[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]amino]propyl]piperazin-1-yl]propylcarbamoyl]-4-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium is CN(C)c1ccc2c(-c3ccc(C(=O)O)cc3C(=O)NCCCN3CCN(CCCNP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]4O[C@@H](n5cnc6c(N)ncnc65)C[C@@H]4O)CC3)c3ccc(=[N+](C)C)cc-3oc2c1.
What is the InChIKey of [9-[2-[3-[4-[3-[[[[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]amino]propyl]piperazin-1-yl]propylcarbamoyl]-4-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium?
The InChIKey is MYQGQVQDNYKAMO-HIBAWFODSA-O. The full InChI is InChI=1S/C45H58N11O15P3/c1-52(2)29-8-11-32-36(22-29)68-37-23-30(53(3)4)9-12-33(37)40(32)31-10-7-28(45(59)60)21-34(31)44(58)47-13-5-15-54-17-19-55(20-18-54)16-6-14-51-72(61,62)70-74(65,66)71-73(63,64)67-25-38-35(57)24-39(69-38)56-27-50-41-42(46)48-26-49-43(41)56/h7-12,21-23,26-27,35,38-39,57H,5-6,13-20,24-25H2,1-4H3,(H7-,46,47,48,49,51,58,59,60,61,62,63,64,65,66)/p+1/t35-,38+,39+/m0/s1.
What are the key properties of [9-[2-[3-[4-[3-[[[[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]amino]propyl]piperazin-1-yl]propylcarbamoyl]-4-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium?
[9-[2-[3-[4-[3-[[[[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]amino]propyl]piperazin-1-yl]propylcarbamoyl]-4-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium has a molecular weight of 1086.95 g/mol, XLogP of 3.14, 21 rotatable bonds, 8 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for [9-[2-[3-[4-[3-[[[[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]amino]propyl]piperazin-1-yl]propylcarbamoyl]-4-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium is sourced from PubChem (CID 25197218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).