16-[6-[6-[[[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]amino]hexylamino]-6-oxohexyl]-10-ethyl-1,3-dimethyl-20-sulfo-10-aza-16-azoniapentacyclo[13.7.0.03,11.04,9.017,22]docosa-4(9),5,7,11,13,15,17(22),18,20-nonaene-6-sulfonate

C46H62N9O19P3S2 — CID 158656412

IUPAC16-[6-[6-[[[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]amino]hexylamino]-6-oxohexyl]-10-ethyl-1,3-dimethyl-20-sulfo-10-aza-16-azoniapentacyclo[13.7.0.03,11.04,9.017,22]docosa-4(9),5,7,11,13,15,17(22),18,20-nonaene-6-sulfonate
SMILESCCN1C2=CC=CC3=[N+](CCCCCC(=O)NCCCCCCNP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]4O[C@@H](n5cnc6c(N)ncnc65)[C@H](O)[C@@H]4O)c4ccc(S(=O)(=O)O)cc4C3(C)CC2(C)c2cc(S(=O)(=O)[O-])ccc21
InChIInChI=1S/C46H62N9O19P3S2/c1-4-53-33-18-16-29(78(65,66)67)23-31(33)45(2)26-46(3)32-24-30(79(68,69)70)17-19-34(32)54(37(46)14-12-13-36(45)53)22-11-7-8-15-38(56)48-20-9-5-6-10-21-52-75(59,60)73-77(63,64)74-76(61,62)71-25-35-40(57)41(58)44(72-35)55-28-51-39-42(47)49-27-50-43(39)55/h12-14,16-19,23-24,27-28,35,40-41,44,57-58H,4-11,15,20-22,25-26H2,1-3H3,(H8-,47,48,49,50,52,56,59,60,61,62,63,64,65,66,67,68,69,70)/t35-,40-,41-,44-,45?,46?/m1/s1
InChIKeyICEQVQJPDXLCKH-SYZBYPSJSA-N
MW1202.10 g/mol
LogP4.05
Rot. Bonds25

About 16-[6-[6-[[[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]amino]hexylamino]-6-oxohexyl]-10-ethyl-1,3-dimethyl-20-sulfo-10-aza-16-azoniapentacyclo[13.7.0.03,11.04,9.017,22]docosa-4(9),5,7,11,13,15,17(22),18,20-nonaene-6-sulfonate

16-[6-[6-[[[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]amino]hexylamino]-6-oxohexyl]-10-ethyl-1,3-dimethyl-20-sulfo-10-aza-16-azoniapentacyclo[13.7.0.03,11.04,9.017,22]docosa-4(9),5,7,11,13,15,17(22),18,20-nonaene-6-sulfonate (PubChem CID 158656412) has the molecular formula C46H62N9O19P3S2 and a molecular weight of 1202.10 g/mol. Its IUPAC name is 16-[6-[6-[[[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]amino]hexylamino]-6-oxohexyl]-10-ethyl-1,3-dimethyl-20-sulfo-10-aza-16-azoniapentacyclo[13.7.0.03,11.04,9.017,22]docosa-4(9),5,7,11,13,15,17(22),18,20-nonaene-6-sulfonate.

Molecular Properties

Compound Name16-[6-[6-[[[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]amino]hexylamino]-6-oxohexyl]-10-ethyl-1,3-dimethyl-20-sulfo-10-aza-16-azoniapentacyclo[13.7.0.03,11.04,9.017,22]docosa-4(9),5,7,11,13,15,17(22),18,20-nonaene-6-sulfonate
PubChem CID158656412
Molecular FormulaC46H62N9O19P3S2
Molecular Weight1202.10 g/mol
Exact Mass1201.28
IUPAC Name16-[6-[6-[[[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]amino]hexylamino]-6-oxohexyl]-10-ethyl-1,3-dimethyl-20-sulfo-10-aza-16-azoniapentacyclo[13.7.0.03,11.04,9.017,22]docosa-4(9),5,7,11,13,15,17(22),18,20-nonaene-6-sulfonate
SMILESCCN1C2=CC=CC3=[N+](CCCCCC(=O)NCCCCCCNP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]4O[C@@H](n5cnc6c(N)ncnc65)[C@H](O)[C@@H]4O)c4ccc(S(=O)(=O)O)cc4C3(C)CC2(C)c2cc(S(=O)(=O)[O-])ccc21
InChIInChI=1S/C46H62N9O19P3S2/c1-4-53-33-18-16-29(78(65,66)67)23-31(33)45(2)26-46(3)32-24-30(79(68,69)70)17-19-34(32)54(37(46)14-12-13-36(45)53)22-11-7-8-15-38(56)48-20-9-5-6-10-21-52-75(59,60)73-77(63,64)74-76(61,62)71-25-35-40(57)41(58)44(72-35)55-28-51-39-42(47)49-27-50-43(39)55/h12-14,16-19,23-24,27-28,35,40-41,44,57-58H,4-11,15,20-22,25-26H2,1-3H3,(H8-,47,48,49,50,52,56,59,60,61,62,63,64,65,66,67,68,69,70)/t35-,40-,41-,44-,45?,46?/m1/s1
InChIKeyICEQVQJPDXLCKH-SYZBYPSJSA-N
XLogP4.05
TPSA417.85 Ų
H-Bond Donors9
H-Bond Acceptors21
Rotatable Bonds25
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001202.10
LogP ≤ 54.05
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 16-[6-[6-[[[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]amino]hexylamino]-6-oxohexyl]-10-ethyl-1,3-dimethyl-20-sulfo-10-aza-16-azoniapentacyclo[13.7.0.03,11.04,9.017,22]docosa-4(9),5,7,11,13,15,17(22),18,20-nonaene-6-sulfonate with MolForge

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Related Compounds

(11E,13E)-16-[6-[6-[[[[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]amino]hexylamino]-6-oxohexyl]-10-ethyl-1,3-dimethyl-20-sulfo-10-aza-16-azoniapentacyclo[13.7.0.03,11.04,9.017,22]docosa-4(9),5,7,11,13,15,17(22),18,20-nonaene-6-sulfonate
CID 154589596
(12E,14E)-10-[6-[2-[[(1R,2S,3R,5R)-3-(6-aminopurin-9-yl)-2-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]cyclopentyl]oxycarbonylamino]ethylamino]-6-oxohexyl]-16-ethyl-1,3-dimethyl-16-aza-10-azoniapentacyclo[13.7.0.03,11.04,9.017,22]docosa-4(9),5,7,10,12,14,17(22),18,20-nonaene-6,20-disulfonic acid
CID 154589601
(2E)-2-[(E)-3-[1-[6-[6-[[[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]amino]hexylamino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]prop-2-enylidene]-1-ethyl-3,3-dimethylindole-5-sulfonate
CID 171429140
(2E)-2-[(E)-3-[1-[6-[6-[[[[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]amino]hexylamino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]prop-2-enylidene]-1-ethyl-3,3-dimethylindole-5-sulfonate
CID 154589607
(2E)-2-[(2E,4E)-5-[1-[6-[6-[(2R,3S,4R,5R)-2-[[[[6-aminohexoxy(hydroxy)phosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-yl]oxyhexylamino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3,3-dimethylindole-5-sulfonate
CID 72735637
(2E)-2-[(2E,4E)-5-[1-[6-[6-[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-[[[[6-[6-[2-[(E,3E)-3-(1-ethyl-3,3-dimethyl-5-sulfoindol-2-ylidene)prop-1-enyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoylamino]hexoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl]oxyhexylamino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3,3-dimethylindole-5-sulfonic acid
CID 72735287
(2E)-2-[(E)-3-[1-[6-[6-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]purin-6-yl]amino]hexylamino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]prop-2-enylidene]-1-ethyl-3,3-dimethylindole-5-sulfonate
CID 154589616
(2E)-2-[(E)-3-[1-[6-[6-[[[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-[6-[4-[4-[(2-chloro-4-nitrophenyl)diazenyl]anilino]butanoylamino]hexoxy]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxyhexylamino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]prop-2-enylidene]-1-ethyl-3,3-dimethylindole-5-sulfonate
CID 72735828
(2E)-2-[(2E,4E)-5-[1-[6-[5-[6-amino-9-[(2R,3R,4S,5R)-5-[[[[6-azidohexoxy(hydroxy)phosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]purin-2-yl]pent-4-ynylamino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3,3-dimethylindole-5-sulfonate
CID 72735458
[[[(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
2-[3-[1-[6-[2-[(3R)-3-[2-[3-[[(2R)-4-[[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethylsulfanyl]-2,5-dioxopyrrolidin-1-yl]ethylamino]-6-oxohexyl]-3,3-dimethyl-5-(trioxidanylsulfanyl)indol-1-ium-2-yl]prop-2-enylidene]-1-ethyl-3,3-dimethylindole-5-sulfonic acid
CID 91803467
[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-N-but-3-ynylphosphonamidic acid
CID 45271110

Frequently Asked Questions

What is the IUPAC name of 16-[6-[6-[[[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]amino]hexylamino]-6-oxohexyl]-10-ethyl-1,3-dimethyl-20-sulfo-10-aza-16-azoniapentacyclo[13.7.0.03,11.04,9.017,22]docosa-4(9),5,7,11,13,15,17(22),18,20-nonaene-6-sulfonate?
The IUPAC name of 16-[6-[6-[[[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]amino]hexylamino]-6-oxohexyl]-10-ethyl-1,3-dimethyl-20-sulfo-10-aza-16-azoniapentacyclo[13.7.0.03,11.04,9.017,22]docosa-4(9),5,7,11,13,15,17(22),18,20-nonaene-6-sulfonate (CID 158656412) is 16-[6-[6-[[[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]amino]hexylamino]-6-oxohexyl]-10-ethyl-1,3-dimethyl-20-sulfo-10-aza-16-azoniapentacyclo[13.7.0.03,11.04,9.017,22]docosa-4(9),5,7,11,13,15,17(22),18,20-nonaene-6-sulfonate.
What is the SMILES notation for 16-[6-[6-[[[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]amino]hexylamino]-6-oxohexyl]-10-ethyl-1,3-dimethyl-20-sulfo-10-aza-16-azoniapentacyclo[13.7.0.03,11.04,9.017,22]docosa-4(9),5,7,11,13,15,17(22),18,20-nonaene-6-sulfonate?
The canonical SMILES for 16-[6-[6-[[[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]amino]hexylamino]-6-oxohexyl]-10-ethyl-1,3-dimethyl-20-sulfo-10-aza-16-azoniapentacyclo[13.7.0.03,11.04,9.017,22]docosa-4(9),5,7,11,13,15,17(22),18,20-nonaene-6-sulfonate is CCN1C2=CC=CC3=[N+](CCCCCC(=O)NCCCCCCNP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]4O[C@@H](n5cnc6c(N)ncnc65)[C@H](O)[C@@H]4O)c4ccc(S(=O)(=O)O)cc4C3(C)CC2(C)c2cc(S(=O)(=O)[O-])ccc21.
What is the InChIKey of 16-[6-[6-[[[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]amino]hexylamino]-6-oxohexyl]-10-ethyl-1,3-dimethyl-20-sulfo-10-aza-16-azoniapentacyclo[13.7.0.03,11.04,9.017,22]docosa-4(9),5,7,11,13,15,17(22),18,20-nonaene-6-sulfonate?
The InChIKey is ICEQVQJPDXLCKH-SYZBYPSJSA-N. The full InChI is InChI=1S/C46H62N9O19P3S2/c1-4-53-33-18-16-29(78(65,66)67)23-31(33)45(2)26-46(3)32-24-30(79(68,69)70)17-19-34(32)54(37(46)14-12-13-36(45)53)22-11-7-8-15-38(56)48-20-9-5-6-10-21-52-75(59,60)73-77(63,64)74-76(61,62)71-25-35-40(57)41(58)44(72-35)55-28-51-39-42(47)49-27-50-43(39)55/h12-14,16-19,23-24,27-28,35,40-41,44,57-58H,4-11,15,20-22,25-26H2,1-3H3,(H8-,47,48,49,50,52,56,59,60,61,62,63,64,65,66,67,68,69,70)/t35-,40-,41-,44-,45?,46?/m1/s1.
What are the key properties of 16-[6-[6-[[[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]amino]hexylamino]-6-oxohexyl]-10-ethyl-1,3-dimethyl-20-sulfo-10-aza-16-azoniapentacyclo[13.7.0.03,11.04,9.017,22]docosa-4(9),5,7,11,13,15,17(22),18,20-nonaene-6-sulfonate?
16-[6-[6-[[[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]amino]hexylamino]-6-oxohexyl]-10-ethyl-1,3-dimethyl-20-sulfo-10-aza-16-azoniapentacyclo[13.7.0.03,11.04,9.017,22]docosa-4(9),5,7,11,13,15,17(22),18,20-nonaene-6-sulfonate has a molecular weight of 1202.10 g/mol, XLogP of 4.05, 25 rotatable bonds, 9 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 16-[6-[6-[[[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]amino]hexylamino]-6-oxohexyl]-10-ethyl-1,3-dimethyl-20-sulfo-10-aza-16-azoniapentacyclo[13.7.0.03,11.04,9.017,22]docosa-4(9),5,7,11,13,15,17(22),18,20-nonaene-6-sulfonate is sourced from PubChem (CID 158656412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).