[9-[2-[2-[3-[2-[2-[3-[[3-[5-(deuteriomethyl)-4-hydroxyoxolan-2-yl]-5-methyl-2-oxo-1,6-dihydropyrimidin-6-yl]amino]propoxy]ethoxy]ethoxy]propylcarbamoyloxy]ethyl-methylcarbamoyl]phenyl]-2,6,7-trimethylxanthen-3-ylidene]-ethylazanium

C49H67N6O10+ — CID 58174006

IUPAC[9-[2-[2-[3-[2-[2-[3-[[3-[5-(deuteriomethyl)-4-hydroxyoxolan-2-yl]-5-methyl-2-oxo-1,6-dihydropyrimidin-6-yl]amino]propoxy]ethoxy]ethoxy]propylcarbamoyloxy]ethyl-methylcarbamoyl]phenyl]-2,6,7-trimethylxanthen-3-ylidene]-ethylazanium
SMILES[2H]CC1OC(N2C=C(C)C(NCCCOCCOCCOCCCNC(=O)OCCN(C)C(=O)c3ccccc3-c3c4cc(C)/c(=[NH+]/CC)cc-4oc4cc(C)c(C)cc34)NC2=O)CC1O
InChIInChI=1S/C49H66N6O10/c1-8-50-40-28-43-39(26-33(40)4)45(38-25-31(2)32(3)27-42(38)65-43)36-13-9-10-14-37(36)47(57)54(7)17-20-63-49(59)52-16-12-19-61-22-24-62-23-21-60-18-11-15-51-46-34(5)30-55(48(58)53-46)44-29-41(56)35(6)64-44/h9-10,13-14,25-28,30,35,41,44,46,51,56H,8,11-12,15-24,29H2,1-7H3,(H,52,59)(H,53,58)/p+1/b50-40+/i6D
InChIKeySKJLOHYLJWBCDW-NBCRIAROSA-O
MW901.11 g/mol
LogP4.10
Rot. Bonds23

About [9-[2-[2-[3-[2-[2-[3-[[3-[5-(deuteriomethyl)-4-hydroxyoxolan-2-yl]-5-methyl-2-oxo-1,6-dihydropyrimidin-6-yl]amino]propoxy]ethoxy]ethoxy]propylcarbamoyloxy]ethyl-methylcarbamoyl]phenyl]-2,6,7-trimethylxanthen-3-ylidene]-ethylazanium

[9-[2-[2-[3-[2-[2-[3-[[3-[5-(deuteriomethyl)-4-hydroxyoxolan-2-yl]-5-methyl-2-oxo-1,6-dihydropyrimidin-6-yl]amino]propoxy]ethoxy]ethoxy]propylcarbamoyloxy]ethyl-methylcarbamoyl]phenyl]-2,6,7-trimethylxanthen-3-ylidene]-ethylazanium (PubChem CID 58174006) has the molecular formula C49H67N6O10+ and a molecular weight of 901.11 g/mol. Its IUPAC name is [9-[2-[2-[3-[2-[2-[3-[[3-[5-(deuteriomethyl)-4-hydroxyoxolan-2-yl]-5-methyl-2-oxo-1,6-dihydropyrimidin-6-yl]amino]propoxy]ethoxy]ethoxy]propylcarbamoyloxy]ethyl-methylcarbamoyl]phenyl]-2,6,7-trimethylxanthen-3-ylidene]-ethylazanium.

Molecular Properties

Compound Name[9-[2-[2-[3-[2-[2-[3-[[3-[5-(deuteriomethyl)-4-hydroxyoxolan-2-yl]-5-methyl-2-oxo-1,6-dihydropyrimidin-6-yl]amino]propoxy]ethoxy]ethoxy]propylcarbamoyloxy]ethyl-methylcarbamoyl]phenyl]-2,6,7-trimethylxanthen-3-ylidene]-ethylazanium
PubChem CID58174006
Molecular FormulaC49H67N6O10+
Molecular Weight901.11 g/mol
Exact Mass900.50
IUPAC Name[9-[2-[2-[3-[2-[2-[3-[[3-[5-(deuteriomethyl)-4-hydroxyoxolan-2-yl]-5-methyl-2-oxo-1,6-dihydropyrimidin-6-yl]amino]propoxy]ethoxy]ethoxy]propylcarbamoyloxy]ethyl-methylcarbamoyl]phenyl]-2,6,7-trimethylxanthen-3-ylidene]-ethylazanium
SMILES[2H]CC1OC(N2C=C(C)C(NCCCOCCOCCOCCCNC(=O)OCCN(C)C(=O)c3ccccc3-c3c4cc(C)/c(=[NH+]/CC)cc-4oc4cc(C)c(C)cc34)NC2=O)CC1O
InChIInChI=1S/C49H66N6O10/c1-8-50-40-28-43-39(26-33(40)4)45(38-25-31(2)32(3)27-42(38)65-43)36-13-9-10-14-37(36)47(57)54(7)17-20-63-49(59)52-16-12-19-61-22-24-62-23-21-60-18-11-15-51-46-34(5)30-55(48(58)53-46)44-29-41(56)35(6)64-44/h9-10,13-14,25-28,30,35,41,44,46,51,56H,8,11-12,15-24,29H2,1-7H3,(H,52,59)(H,53,58)/p+1/b50-40+/i6D
InChIKeySKJLOHYLJWBCDW-NBCRIAROSA-O
XLogP4.10
TPSA187.27 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds23
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500901.11
LogP ≤ 54.10
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [9-[2-[2-[3-[2-[2-[3-[[3-[5-(deuteriomethyl)-4-hydroxyoxolan-2-yl]-5-methyl-2-oxo-1,6-dihydropyrimidin-6-yl]amino]propoxy]ethoxy]ethoxy]propylcarbamoyloxy]ethyl-methylcarbamoyl]phenyl]-2,6,7-trimethylxanthen-3-ylidene]-ethylazanium with MolForge

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Related Compounds

ethyl-[6-(ethylamino)-9-[2-[2-[3-[2-[2-[3-[[3-(5-ethyl-4-hydroxyoxolan-2-yl)-5-methyl-2-oxo-1,6-dihydropyrimidin-6-yl]amino]propoxy]ethoxy]ethoxy]propylcarbamoyloxy]ethyl-methylcarbamoyl]phenyl]-2,7-dimethylxanthen-3-ylidene]azanium
CID 59678592
diethyl-[9-[2-[2-(6-hydroxyhexylcarbamoyloxy)ethyl-methylcarbamoyl]phenyl]-6-methylxanthen-3-ylidene]azanium
CID 58174025
[9-(2-decoxycarbonylphenyl)-2,7-dimethyl-6-propylxanthen-3-ylidene]-ethylazanium;[9-(2-dodecoxycarbonylphenyl)-2,7-dimethyl-6-propylxanthen-3-ylidene]-ethylazanium;dibromide
CID 161470865
(2,5-dioxopyrrolidin-1-yl) 6-[[2-(3-ethylimino-2,6,7-trimethylxanthen-9-yl)benzoyl]-methylamino]hexanoate
CID 87618385
methyl 6-[[2-(4,5-dideuterio-3-ethylimino-2,6,7-trimethylxanthen-9-yl)benzoyl]-methylamino]hexanoate
CID 87619727
[9-[2-[2-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexylcarbamoyloxy]ethyl-methylcarbamoyl]phenyl]-6-methylxanthen-3-ylidene]-diethylazanium
CID 58174039
methyl 2-(3-ethylimino-2,6,7-trimethylxanthen-9-yl)benzoate
CID 58640833
(2,5-dioxopyrrolidin-1-yl) 6-[[2-(3-amino-6-imino-2,7-dimethylxanthen-9-yl)benzoyl]-methylamino]hexanoate
CID 89166905
[9-[2-[4-[[2-[3,4-bis(4-methoxyphenyl)-1,2-oxazol-5-yl]acetyl]amino]butylcarbamoyl]phenyl]-6-(ethylamino)-2,7-dimethylxanthen-3-ylidene]-ethylazanium chloride
CID 138542661
[[(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
tris(ethyl-[6-(ethylamino)-9-(2-methoxycarbonylphenyl)-2,7-dimethylxanthen-3-ylidene]azanium);5-oxo-1-(4-sulfonatophenyl)-4-[(4-sulfonatophenyl)diazenyl]-4H-pyrazole-3-carboxylate
CID 11979404
ethyl 2-[3-ethylimino-6-[ethyl(3-triethoxysilylpropylcarbamoyl)amino]-2,7-dimethylxanthen-9-yl]benzoate
CID 136835063

Frequently Asked Questions

What is the IUPAC name of [9-[2-[2-[3-[2-[2-[3-[[3-[5-(deuteriomethyl)-4-hydroxyoxolan-2-yl]-5-methyl-2-oxo-1,6-dihydropyrimidin-6-yl]amino]propoxy]ethoxy]ethoxy]propylcarbamoyloxy]ethyl-methylcarbamoyl]phenyl]-2,6,7-trimethylxanthen-3-ylidene]-ethylazanium?
The IUPAC name of [9-[2-[2-[3-[2-[2-[3-[[3-[5-(deuteriomethyl)-4-hydroxyoxolan-2-yl]-5-methyl-2-oxo-1,6-dihydropyrimidin-6-yl]amino]propoxy]ethoxy]ethoxy]propylcarbamoyloxy]ethyl-methylcarbamoyl]phenyl]-2,6,7-trimethylxanthen-3-ylidene]-ethylazanium (CID 58174006) is [9-[2-[2-[3-[2-[2-[3-[[3-[5-(deuteriomethyl)-4-hydroxyoxolan-2-yl]-5-methyl-2-oxo-1,6-dihydropyrimidin-6-yl]amino]propoxy]ethoxy]ethoxy]propylcarbamoyloxy]ethyl-methylcarbamoyl]phenyl]-2,6,7-trimethylxanthen-3-ylidene]-ethylazanium.
What is the SMILES notation for [9-[2-[2-[3-[2-[2-[3-[[3-[5-(deuteriomethyl)-4-hydroxyoxolan-2-yl]-5-methyl-2-oxo-1,6-dihydropyrimidin-6-yl]amino]propoxy]ethoxy]ethoxy]propylcarbamoyloxy]ethyl-methylcarbamoyl]phenyl]-2,6,7-trimethylxanthen-3-ylidene]-ethylazanium?
The canonical SMILES for [9-[2-[2-[3-[2-[2-[3-[[3-[5-(deuteriomethyl)-4-hydroxyoxolan-2-yl]-5-methyl-2-oxo-1,6-dihydropyrimidin-6-yl]amino]propoxy]ethoxy]ethoxy]propylcarbamoyloxy]ethyl-methylcarbamoyl]phenyl]-2,6,7-trimethylxanthen-3-ylidene]-ethylazanium is [2H]CC1OC(N2C=C(C)C(NCCCOCCOCCOCCCNC(=O)OCCN(C)C(=O)c3ccccc3-c3c4cc(C)/c(=[NH+]/CC)cc-4oc4cc(C)c(C)cc34)NC2=O)CC1O.
What is the InChIKey of [9-[2-[2-[3-[2-[2-[3-[[3-[5-(deuteriomethyl)-4-hydroxyoxolan-2-yl]-5-methyl-2-oxo-1,6-dihydropyrimidin-6-yl]amino]propoxy]ethoxy]ethoxy]propylcarbamoyloxy]ethyl-methylcarbamoyl]phenyl]-2,6,7-trimethylxanthen-3-ylidene]-ethylazanium?
The InChIKey is SKJLOHYLJWBCDW-NBCRIAROSA-O. The full InChI is InChI=1S/C49H66N6O10/c1-8-50-40-28-43-39(26-33(40)4)45(38-25-31(2)32(3)27-42(38)65-43)36-13-9-10-14-37(36)47(57)54(7)17-20-63-49(59)52-16-12-19-61-22-24-62-23-21-60-18-11-15-51-46-34(5)30-55(48(58)53-46)44-29-41(56)35(6)64-44/h9-10,13-14,25-28,30,35,41,44,46,51,56H,8,11-12,15-24,29H2,1-7H3,(H,52,59)(H,53,58)/p+1/b50-40+/i6D.
What are the key properties of [9-[2-[2-[3-[2-[2-[3-[[3-[5-(deuteriomethyl)-4-hydroxyoxolan-2-yl]-5-methyl-2-oxo-1,6-dihydropyrimidin-6-yl]amino]propoxy]ethoxy]ethoxy]propylcarbamoyloxy]ethyl-methylcarbamoyl]phenyl]-2,6,7-trimethylxanthen-3-ylidene]-ethylazanium?
[9-[2-[2-[3-[2-[2-[3-[[3-[5-(deuteriomethyl)-4-hydroxyoxolan-2-yl]-5-methyl-2-oxo-1,6-dihydropyrimidin-6-yl]amino]propoxy]ethoxy]ethoxy]propylcarbamoyloxy]ethyl-methylcarbamoyl]phenyl]-2,6,7-trimethylxanthen-3-ylidene]-ethylazanium has a molecular weight of 901.11 g/mol, XLogP of 4.10, 23 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [9-[2-[2-[3-[2-[2-[3-[[3-[5-(deuteriomethyl)-4-hydroxyoxolan-2-yl]-5-methyl-2-oxo-1,6-dihydropyrimidin-6-yl]amino]propoxy]ethoxy]ethoxy]propylcarbamoyloxy]ethyl-methylcarbamoyl]phenyl]-2,6,7-trimethylxanthen-3-ylidene]-ethylazanium is sourced from PubChem (CID 58174006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).