[[5-[6-amino-8-[5-[[2-[1,1-dimethyl-2-[5-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]benzo[e]indol-3-yl]-1-hydroxyethyl]amino]pentylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

C51H63N9O14P3+ — CID 54032366

IUPAC[[5-[6-amino-8-[5-[[2-[1,1-dimethyl-2-[5-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]benzo[e]indol-3-yl]-1-hydroxyethyl]amino]pentylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
SMILESC[N+]1=C(C=CC=CC=C2N(CC(O)NCCCCCNc3nc4c(N)ncnc4n3C3OC(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C(O)C3O)c3ccc4ccccc4c3C2(C)C)C(C)(C)c2c1ccc1ccccc21
InChIInChI=1S/C51H62N9O14P3/c1-50(2)38(58(5)35-24-22-31-16-10-12-18-33(31)41(35)50)20-8-6-9-21-39-51(3,4)42-34-19-13-11-17-32(34)23-25-36(42)59(39)28-40(61)53-26-14-7-15-27-54-49-57-43-46(52)55-30-56-47(43)60(49)48-45(63)44(62)37(72-48)29-71-76(67,68)74-77(69,70)73-75(64,65)66/h6,8-13,16-25,30,37,40,44-45,48,53,61-63H,7,14-15,26-29H2,1-5H3,(H6-,52,54,55,56,57,64,65,66,67,68,69,70)/p+1
InChIKeyWWTNVEMQIGIKEO-UHFFFAOYSA-O
MW1119.04 g/mol
LogP6.67
Rot. Bonds21

About [[5-[6-amino-8-[5-[[2-[1,1-dimethyl-2-[5-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]benzo[e]indol-3-yl]-1-hydroxyethyl]amino]pentylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

[[5-[6-amino-8-[5-[[2-[1,1-dimethyl-2-[5-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]benzo[e]indol-3-yl]-1-hydroxyethyl]amino]pentylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 54032366) has the molecular formula C51H63N9O14P3+ and a molecular weight of 1119.04 g/mol. Its IUPAC name is [[5-[6-amino-8-[5-[[2-[1,1-dimethyl-2-[5-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]benzo[e]indol-3-yl]-1-hydroxyethyl]amino]pentylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

Compound Name[[5-[6-amino-8-[5-[[2-[1,1-dimethyl-2-[5-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]benzo[e]indol-3-yl]-1-hydroxyethyl]amino]pentylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
PubChem CID54032366
Molecular FormulaC51H63N9O14P3+
Molecular Weight1119.04 g/mol
Exact Mass1118.37
IUPAC Name[[5-[6-amino-8-[5-[[2-[1,1-dimethyl-2-[5-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]benzo[e]indol-3-yl]-1-hydroxyethyl]amino]pentylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
SMILESC[N+]1=C(C=CC=CC=C2N(CC(O)NCCCCCNc3nc4c(N)ncnc4n3C3OC(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C(O)C3O)c3ccc4ccccc4c3C2(C)C)C(C)(C)c2c1ccc1ccccc21
InChIInChI=1S/C51H62N9O14P3/c1-50(2)38(58(5)35-24-22-31-16-10-12-18-33(31)41(35)50)20-8-6-9-21-39-51(3,4)42-34-19-13-11-17-32(34)23-25-36(42)59(39)28-40(61)53-26-14-7-15-27-54-49-57-43-46(52)55-30-56-47(43)60(49)48-45(63)44(62)37(72-48)29-71-76(67,68)74-77(69,70)73-75(64,65)66/h6,8-13,16-25,30,37,40,44-45,48,53,61-63H,7,14-15,26-29H2,1-5H3,(H6-,52,54,55,56,57,64,65,66,67,68,69,70)/p+1
InChIKeyWWTNVEMQIGIKEO-UHFFFAOYSA-O
XLogP6.67
TPSA329.67 Ų
H-Bond Donors10
H-Bond Acceptors18
Rotatable Bonds21
Heavy Atoms77
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001119.04
LogP ≤ 56.67
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze [[5-[6-amino-8-[5-[[2-[1,1-dimethyl-2-[5-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]benzo[e]indol-3-yl]-1-hydroxyethyl]amino]pentylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2R,3S,4R,5R)-5-[6-amino-8-(6-aminohexylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
CID 12797871
[[(2R,3S,4R)-5-[8-(6-acetamidohexylamino)-6-aminopurin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 46876154
[[(2R,3S,4R,5R)-5-[6-amino-8-[4-[(2-iodoacetyl)amino]butylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 118718991
[5-[6-amino-8-(4-aminobutylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 78065510
[[(2R,3R,5R)-5-(6-amino-8-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 172677299
[[(2R,3S,4R)-5-[6-amino-8-[6-[(2,2,2-trifluoroacetyl)amino]hexylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3R,4S)-3,4-dihydroxypyrrolidin-2-yl]methyl hydrogen phosphate
CID 46876560
[[5-[8-amino-6-(methylideneamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 123411463
[(2R,3S,4R)-5-(6-amino-8-ethylsulfanylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
CID 46873840
(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
[[(2R,3S,4R,5R)-5-(6-amino-8-propylsulfanylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 90655750
N-(6-aminohexyl)-6-[(2E)-1,1-dimethyl-2-[(2E,4E)-5-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]benzo[e]indol-3-yl]hexanamide;chloride;hydrochloride
CID 165412490
2-[[6-[4-[4-[[2-[6-[[6-amino-9-[(2R,5R)-5-[[[dihydroxyphosphinothioyloxy(hydroxy)phosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]purin-8-yl]amino]hexylamino]ethanethioyl]amino]phenyl]-6-[6-[[bis(carboxymethyl)amino]methyl]-2-pyridinyl]-2-pyridinyl]-2-pyridinyl]methyl-(carboxymethyl)amino]acetic acid
CID 143811143

Frequently Asked Questions

What is the IUPAC name of [[5-[6-amino-8-[5-[[2-[1,1-dimethyl-2-[5-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]benzo[e]indol-3-yl]-1-hydroxyethyl]amino]pentylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The IUPAC name of [[5-[6-amino-8-[5-[[2-[1,1-dimethyl-2-[5-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]benzo[e]indol-3-yl]-1-hydroxyethyl]amino]pentylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 54032366) is [[5-[6-amino-8-[5-[[2-[1,1-dimethyl-2-[5-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]benzo[e]indol-3-yl]-1-hydroxyethyl]amino]pentylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.
What is the SMILES notation for [[5-[6-amino-8-[5-[[2-[1,1-dimethyl-2-[5-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]benzo[e]indol-3-yl]-1-hydroxyethyl]amino]pentylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The canonical SMILES for [[5-[6-amino-8-[5-[[2-[1,1-dimethyl-2-[5-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]benzo[e]indol-3-yl]-1-hydroxyethyl]amino]pentylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is C[N+]1=C(C=CC=CC=C2N(CC(O)NCCCCCNc3nc4c(N)ncnc4n3C3OC(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C(O)C3O)c3ccc4ccccc4c3C2(C)C)C(C)(C)c2c1ccc1ccccc21.
What is the InChIKey of [[5-[6-amino-8-[5-[[2-[1,1-dimethyl-2-[5-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]benzo[e]indol-3-yl]-1-hydroxyethyl]amino]pentylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The InChIKey is WWTNVEMQIGIKEO-UHFFFAOYSA-O. The full InChI is InChI=1S/C51H62N9O14P3/c1-50(2)38(58(5)35-24-22-31-16-10-12-18-33(31)41(35)50)20-8-6-9-21-39-51(3,4)42-34-19-13-11-17-32(34)23-25-36(42)59(39)28-40(61)53-26-14-7-15-27-54-49-57-43-46(52)55-30-56-47(43)60(49)48-45(63)44(62)37(72-48)29-71-76(67,68)74-77(69,70)73-75(64,65)66/h6,8-13,16-25,30,37,40,44-45,48,53,61-63H,7,14-15,26-29H2,1-5H3,(H6-,52,54,55,56,57,64,65,66,67,68,69,70)/p+1.
What are the key properties of [[5-[6-amino-8-[5-[[2-[1,1-dimethyl-2-[5-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]benzo[e]indol-3-yl]-1-hydroxyethyl]amino]pentylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
[[5-[6-amino-8-[5-[[2-[1,1-dimethyl-2-[5-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]benzo[e]indol-3-yl]-1-hydroxyethyl]amino]pentylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 1119.04 g/mol, XLogP of 6.67, 21 rotatable bonds, 10 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for [[5-[6-amino-8-[5-[[2-[1,1-dimethyl-2-[5-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]benzo[e]indol-3-yl]-1-hydroxyethyl]amino]pentylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 54032366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).