[9-[4-[[9-[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]-1-[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]-3,7-dioxononan-4-yl]carbamoyl]-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium

C57H56N11O8+ — CID 58107595

IUPAC[9-[4-[[9-[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]-1-[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]-3,7-dioxononan-4-yl]carbamoyl]-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
SMILESCN(C)c1ccc2c(-c3ccc(C(=O)NC(CCC(=O)CCc4ccc(COc5nc(N)nc6nc[nH]c56)cc4)C(=O)CCc4ccc(COc5nccc(N)n5)cc4)cc3C(=O)O)c3ccc(=[N+](C)C)cc-3oc2c1
InChIInChI=1S/C57H55N11O8/c1-67(2)38-16-21-42-47(28-38)76-48-29-39(68(3)4)17-22-43(48)50(42)41-20-15-37(27-44(41)55(72)73)53(71)63-45(46(70)24-14-34-7-11-36(12-8-34)31-75-57-60-26-25-49(58)64-57)23-19-40(69)18-13-33-5-9-35(10-6-33)30-74-54-51-52(62-32-61-51)65-56(59)66-54/h5-12,15-17,20-22,25-29,32,45,59,63H,13-14,18-19,23-24,30-31H2,1-4H3,(H4,58,60,64,71,72,73)/p+1
InChIKeyIVGKHQHBHGSUON-UHFFFAOYSA-O
MW1023.14 g/mol
LogP7.06
Rot. Bonds21

About [9-[4-[[9-[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]-1-[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]-3,7-dioxononan-4-yl]carbamoyl]-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium

[9-[4-[[9-[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]-1-[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]-3,7-dioxononan-4-yl]carbamoyl]-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium (PubChem CID 58107595) has the molecular formula C57H56N11O8+ and a molecular weight of 1023.14 g/mol. Its IUPAC name is [9-[4-[[9-[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]-1-[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]-3,7-dioxononan-4-yl]carbamoyl]-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium.

Molecular Properties

Compound Name[9-[4-[[9-[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]-1-[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]-3,7-dioxononan-4-yl]carbamoyl]-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
PubChem CID58107595
Molecular FormulaC57H56N11O8+
Molecular Weight1023.14 g/mol
Exact Mass1022.43
IUPAC Name[9-[4-[[9-[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]-1-[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]-3,7-dioxononan-4-yl]carbamoyl]-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
SMILESCN(C)c1ccc2c(-c3ccc(C(=O)NC(CCC(=O)CCc4ccc(COc5nc(N)nc6nc[nH]c56)cc4)C(=O)CCc4ccc(COc5nccc(N)n5)cc4)cc3C(=O)O)c3ccc(=[N+](C)C)cc-3oc2c1
InChIInChI=1S/C57H55N11O8/c1-67(2)38-16-21-42-47(28-38)76-48-29-39(68(3)4)17-22-43(48)50(42)41-20-15-37(27-44(41)55(72)73)53(71)63-45(46(70)24-14-34-7-11-36(12-8-34)31-75-57-60-26-25-49(58)64-57)23-19-40(69)18-13-33-5-9-35(10-6-33)30-74-54-51-52(62-32-61-51)65-56(59)66-54/h5-12,15-17,20-22,25-29,32,45,59,63H,13-14,18-19,23-24,30-31H2,1-4H3,(H4,58,60,64,71,72,73)/p+1
InChIKeyIVGKHQHBHGSUON-UHFFFAOYSA-O
XLogP7.06
TPSA270.67 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds21
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001023.14
LogP ≤ 57.06
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze [9-[4-[[9-[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]-1-[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]-3,7-dioxononan-4-yl]carbamoyl]-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium with MolForge

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Related Compounds

(2R)-4-[[(5S)-6-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(2R)-1-amino-6-[[3-carboxy-4-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoyl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-[[amino(azaniumylidene)methyl]amino]-1-oxopentan-2-yl]amino]-5-[[(2S)-5-[[amino(azaniumylidene)methyl]amino]-2-[[(2S)-2-azaniumylpropanoyl]amino]pentanoyl]amino]-6-oxohexyl]amino]-2-[6-[[(2S,3S,4R,5R)-5-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolane-2-carbonyl]amino]hexanoylamino]-4-oxobutanoate
CID 126962022
4-[3-[[(5R)-6-amino-5-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[6-[[5-(2-aminopyrimidin-4-yl)selenophene-2-carbonyl]amino]hexanoylamino]propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-6-oxohexyl]-methylamino]-6-dimethylazaniumylidenexanthen-9-yl]-3-carboxybenzoate
CID 168281759
methyl 5-[[5-[[4-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)benzoyl]amino]-2-methylphenoxy]methyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
CID 118558232
(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methoxy]-5-oxopentanoic acid
CID 135846028
(2R)-4-[[(5S)-6-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(2R)-1-amino-6-[[3-carboxy-4-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoyl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-[[amino(azaniumylidene)methyl]amino]-1-oxopentan-2-yl]amino]-5-[[(2S)-5-[[amino(azaniumylidene)methyl]amino]-2-[[(2S)-2-azaniumylpropanoyl]amino]pentanoyl]amino]-6-oxohexyl]amino]-2-[6-[[(2S,3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolane-2-carbonyl]amino]hexanoylamino]-4-oxobutanoate
CID 126962024
(2R)-4-[[(5S)-6-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(2R)-1-[[(2R)-1-amino-6-[[3-carboxy-4-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoyl]amino]-1-oxohexan-2-yl]amino]-1-oxo-6-(tetradecanoylamino)hexan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-[[amino(azaniumylidene)methyl]amino]-1-oxopentan-2-yl]amino]-5-[[(2S)-5-[[amino(azaniumylidene)methyl]amino]-2-[[(2S)-2-azaniumylpropanoyl]amino]pentanoyl]amino]-6-oxohexyl]amino]-2-[6-[[(2S,3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolane-2-carbonyl]amino]hexanoylamino]-4-oxobutanoate
CID 126962026
5-[[(5S)-5-[[2-[2-[2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-4-carboxybutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-5-amino-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]ethoxy]ethoxy]acetyl]amino]-6-amino-6-oxohexyl]carbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate
CID 155564160
4-[[(2S)-4-amino-1-[[(2S)-4-amino-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(1S)-2-[[(2S)-3-carboxy-1-[[(1S,2S)-1-carboxy-2-methylbutyl]amino]-1-oxopropan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate
CID 162651899
CID 45268534
CID 45268534
5-[[6-[2-[2-[2-[2-[2-[2-[3-[[(2S)-1-[[(4R,7S,10S,13S,16S,22S,25S,28S,31S,34R)-4-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]carbamoyl]-16-(2-carboxyethyl)-25-(1H-imidazol-4-ylmethyl)-7,28-bis(1H-indol-3-ylmethyl)-31-methyl-13,22-bis(2-methylpropyl)-6,9,12,15,18,21,24,27,30,33-decaoxo-10-propan-2-yl-1,2-dithia-5,8,11,14,17,20,23,26,29,32-decazacyclopentatriacont-34-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-5-[[4-[[4-[(2-amino-4-oxo-1H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]-6-oxohexyl]carbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate
CID 162672556
[9-[4-[[(5R)-6-amino-5-[[(2R)-5-carbamimidamido-2-[[(2R)-5-carbamimidamido-2-[[(2S)-6-[[(2R)-5-carbamimidamido-2-[[9-oxo-9-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]nonanoyl]amino]pentanoyl]amino]-2-[[4-[[(2S,3S)-1-[(3-fluoro-2-oxopropyl)amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoyl]amino]hexanoyl]amino]pentanoyl]amino]pentanoyl]amino]-6-oxohexyl]carbamoyl]-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
CID 168278125
methyl 5-[[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]phenoxy]methyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
CID 90269705

Frequently Asked Questions

What is the IUPAC name of [9-[4-[[9-[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]-1-[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]-3,7-dioxononan-4-yl]carbamoyl]-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium?
The IUPAC name of [9-[4-[[9-[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]-1-[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]-3,7-dioxononan-4-yl]carbamoyl]-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium (CID 58107595) is [9-[4-[[9-[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]-1-[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]-3,7-dioxononan-4-yl]carbamoyl]-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium.
What is the SMILES notation for [9-[4-[[9-[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]-1-[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]-3,7-dioxononan-4-yl]carbamoyl]-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium?
The canonical SMILES for [9-[4-[[9-[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]-1-[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]-3,7-dioxononan-4-yl]carbamoyl]-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium is CN(C)c1ccc2c(-c3ccc(C(=O)NC(CCC(=O)CCc4ccc(COc5nc(N)nc6nc[nH]c56)cc4)C(=O)CCc4ccc(COc5nccc(N)n5)cc4)cc3C(=O)O)c3ccc(=[N+](C)C)cc-3oc2c1.
What is the InChIKey of [9-[4-[[9-[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]-1-[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]-3,7-dioxononan-4-yl]carbamoyl]-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium?
The InChIKey is IVGKHQHBHGSUON-UHFFFAOYSA-O. The full InChI is InChI=1S/C57H55N11O8/c1-67(2)38-16-21-42-47(28-38)76-48-29-39(68(3)4)17-22-43(48)50(42)41-20-15-37(27-44(41)55(72)73)53(71)63-45(46(70)24-14-34-7-11-36(12-8-34)31-75-57-60-26-25-49(58)64-57)23-19-40(69)18-13-33-5-9-35(10-6-33)30-74-54-51-52(62-32-61-51)65-56(59)66-54/h5-12,15-17,20-22,25-29,32,45,59,63H,13-14,18-19,23-24,30-31H2,1-4H3,(H4,58,60,64,71,72,73)/p+1.
What are the key properties of [9-[4-[[9-[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]-1-[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]-3,7-dioxononan-4-yl]carbamoyl]-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium?
[9-[4-[[9-[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]-1-[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]-3,7-dioxononan-4-yl]carbamoyl]-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium has a molecular weight of 1023.14 g/mol, XLogP of 7.06, 21 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [9-[4-[[9-[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]-1-[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]-3,7-dioxononan-4-yl]carbamoyl]-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium is sourced from PubChem (CID 58107595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).