[2-[[3-[2-[3-[[2-[[ethoxy(hydroxy)phosphoryl]oxymethyl]-6-[[3-(3-hydroxy-6-oxoxanthen-9-yl)benzoyl]amino]hexoxy]-hydroxyphosphoryl]oxypropoxy-hydroxyphosphoryl]oxyethoxy-hydroxyphosphoryl]oxypropoxy-hydroxyphosphoryl]oxymethyl]-6-[[3-(3-hydroxy-6-oxoxanthen-9-yl)benzoyl]amino]hexyl] methyl hydrogen phosphate

C65H80N2O32P6 — CID 171441634

IUPAC[2-[[3-[2-[3-[[2-[[ethoxy(hydroxy)phosphoryl]oxymethyl]-6-[[3-(3-hydroxy-6-oxoxanthen-9-yl)benzoyl]amino]hexoxy]-hydroxyphosphoryl]oxypropoxy-hydroxyphosphoryl]oxyethoxy-hydroxyphosphoryl]oxypropoxy-hydroxyphosphoryl]oxymethyl]-6-[[3-(3-hydroxy-6-oxoxanthen-9-yl)benzoyl]amino]hexyl] methyl hydrogen phosphate
SMILESCCOP(=O)(O)OCC(CCCCNC(=O)c1cccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c1)COP(=O)(O)OCCCOP(=O)(O)OCCOP(=O)(O)OCCCOP(=O)(O)OCC(CCCCNC(=O)c1cccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c1)COP(=O)(O)OC
InChIInChI=1S/C65H80N2O32P6/c1-3-87-101(76,77)95-41-45(13-5-7-27-67-65(73)49-17-9-15-47(35-49)63-56-24-20-52(70)38-60(56)99-61-39-53(71)21-25-57(61)63)43-97-105(84,85)91-31-11-29-89-103(80,81)93-33-32-92-102(78,79)88-28-10-30-90-104(82,83)96-42-44(40-94-100(74,75)86-2)12-4-6-26-66-64(72)48-16-8-14-46(34-48)62-54-22-18-50(68)36-58(54)98-59-37-51(69)19-23-55(59)62/h8-9,14-25,34-39,44-45,68,70H,3-7,10-13,26-33,40-43H2,1-2H3,(H,66,72)(H,67,73)(H,74,75)(H,76,77)(H,78,79)(H,80,81)(H,82,83)(H,84,85)
InChIKeyFIUDPVAYYAQMIS-UHFFFAOYSA-N
MW1587.18 g/mol
LogP11.82
Rot. Bonds46

About [2-[[3-[2-[3-[[2-[[ethoxy(hydroxy)phosphoryl]oxymethyl]-6-[[3-(3-hydroxy-6-oxoxanthen-9-yl)benzoyl]amino]hexoxy]-hydroxyphosphoryl]oxypropoxy-hydroxyphosphoryl]oxyethoxy-hydroxyphosphoryl]oxypropoxy-hydroxyphosphoryl]oxymethyl]-6-[[3-(3-hydroxy-6-oxoxanthen-9-yl)benzoyl]amino]hexyl] methyl hydrogen phosphate

[2-[[3-[2-[3-[[2-[[ethoxy(hydroxy)phosphoryl]oxymethyl]-6-[[3-(3-hydroxy-6-oxoxanthen-9-yl)benzoyl]amino]hexoxy]-hydroxyphosphoryl]oxypropoxy-hydroxyphosphoryl]oxyethoxy-hydroxyphosphoryl]oxypropoxy-hydroxyphosphoryl]oxymethyl]-6-[[3-(3-hydroxy-6-oxoxanthen-9-yl)benzoyl]amino]hexyl] methyl hydrogen phosphate (PubChem CID 171441634) has the molecular formula C65H80N2O32P6 and a molecular weight of 1587.18 g/mol. Its IUPAC name is [2-[[3-[2-[3-[[2-[[ethoxy(hydroxy)phosphoryl]oxymethyl]-6-[[3-(3-hydroxy-6-oxoxanthen-9-yl)benzoyl]amino]hexoxy]-hydroxyphosphoryl]oxypropoxy-hydroxyphosphoryl]oxyethoxy-hydroxyphosphoryl]oxypropoxy-hydroxyphosphoryl]oxymethyl]-6-[[3-(3-hydroxy-6-oxoxanthen-9-yl)benzoyl]amino]hexyl] methyl hydrogen phosphate.

Molecular Properties

Compound Name[2-[[3-[2-[3-[[2-[[ethoxy(hydroxy)phosphoryl]oxymethyl]-6-[[3-(3-hydroxy-6-oxoxanthen-9-yl)benzoyl]amino]hexoxy]-hydroxyphosphoryl]oxypropoxy-hydroxyphosphoryl]oxyethoxy-hydroxyphosphoryl]oxypropoxy-hydroxyphosphoryl]oxymethyl]-6-[[3-(3-hydroxy-6-oxoxanthen-9-yl)benzoyl]amino]hexyl] methyl hydrogen phosphate
PubChem CID171441634
Molecular FormulaC65H80N2O32P6
Molecular Weight1587.18 g/mol
Exact Mass1586.31
IUPAC Name[2-[[3-[2-[3-[[2-[[ethoxy(hydroxy)phosphoryl]oxymethyl]-6-[[3-(3-hydroxy-6-oxoxanthen-9-yl)benzoyl]amino]hexoxy]-hydroxyphosphoryl]oxypropoxy-hydroxyphosphoryl]oxyethoxy-hydroxyphosphoryl]oxypropoxy-hydroxyphosphoryl]oxymethyl]-6-[[3-(3-hydroxy-6-oxoxanthen-9-yl)benzoyl]amino]hexyl] methyl hydrogen phosphate
SMILESCCOP(=O)(O)OCC(CCCCNC(=O)c1cccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c1)COP(=O)(O)OCCCOP(=O)(O)OCCOP(=O)(O)OCCCOP(=O)(O)OCC(CCCCNC(=O)c1cccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c1)COP(=O)(O)OC
InChIInChI=1S/C65H80N2O32P6/c1-3-87-101(76,77)95-41-45(13-5-7-27-67-65(73)49-17-9-15-47(35-49)63-56-24-20-52(70)38-60(56)99-61-39-53(71)21-25-57(61)63)43-97-105(84,85)91-31-11-29-89-103(80,81)93-33-32-92-102(78,79)88-28-10-30-90-104(82,83)96-42-44(40-94-100(74,75)86-2)12-4-6-26-66-64(72)48-16-8-14-46(34-48)62-54-22-18-50(68)36-58(54)98-59-37-51(69)19-23-55(59)62/h8-9,14-25,34-39,44-45,68,70H,3-7,10-13,26-33,40-43H2,1-2H3,(H,66,72)(H,67,73)(H,74,75)(H,76,77)(H,78,79)(H,80,81)(H,82,83)(H,84,85)
InChIKeyFIUDPVAYYAQMIS-UHFFFAOYSA-N
XLogP11.82
TPSA493.64 Ų
H-Bond Donors10
H-Bond Acceptors26
Rotatable Bonds46
Heavy Atoms105
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001587.18
LogP ≤ 511.82
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1026

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'}

Analyze [2-[[3-[2-[3-[[2-[[ethoxy(hydroxy)phosphoryl]oxymethyl]-6-[[3-(3-hydroxy-6-oxoxanthen-9-yl)benzoyl]amino]hexoxy]-hydroxyphosphoryl]oxypropoxy-hydroxyphosphoryl]oxyethoxy-hydroxyphosphoryl]oxypropoxy-hydroxyphosphoryl]oxymethyl]-6-[[3-(3-hydroxy-6-oxoxanthen-9-yl)benzoyl]amino]hexyl] methyl hydrogen phosphate with MolForge

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Related Compounds

[2-[[3-[2-[3-[[2-[[ethoxy(oxido)phosphoryl]oxymethyl]-6-[[3-(3-hydroxy-6-oxoxanthen-9-yl)benzoyl]amino]hexoxy]-oxidophosphoryl]oxypropoxy-oxidophosphoryl]oxyethoxy-oxidophosphoryl]oxypropoxy-oxidophosphoryl]oxymethyl]-6-[[3-(3-hydroxy-6-oxoxanthen-9-yl)benzoyl]amino]hexyl] methyl phosphate
CID 171441633
4-[[5-[[2-[[6-[[4-carboxy-3-(3-hydroxy-6-oxoxanthen-9-yl)benzoyl]amino]-2-(hydroxymethyl)hexoxy]-hydroxyphosphoryl]oxyethoxy-hydroxyphosphoryl]oxymethyl]-6-phosphonooxyhexyl]carbamoyl]-2-(3-hydroxy-6-methylidenexanthen-9-yl)benzoic acid
CID 122413982
2-[2-[[2-(3-hydroxy-6-oxoxanthen-9-yl)benzoyl]amino]ethoxy]ethyl phosphono hydrogen phosphate
CID 10312140
4-[[5-(3-aminopropanoylamino)-6-[(3-hydroxy-3,3-diphosphonopropyl)amino]-6-oxohexyl]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
CID 154976091
[9-[2-carboxy-4-[5-[[4-(3-hydroxy-6-oxoxanthen-9-yl)benzoyl]amino]pentylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
CID 89003496
6-hydroxy-9-phenylxanthen-3-one
CID 2818392
5-[2-[3-[[1-amino-6-(methylamino)-1-oxohexan-2-yl]amino]-3-oxopropoxy]ethylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
CID 153290907
5-[2-[2-[3-[[1-amino-6-(methylamino)-1-oxohexan-2-yl]amino]-3-oxopropoxy]ethoxy]ethylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
CID 153290906
4-[[5-carboxy-5-[(7-hydroxy-2-oxochromene-3-carbonyl)amino]pentyl]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
CID 102014807
5-[(4-carboxy-4-oxobutyl)carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
CID 58362055
5-[[6-(but-2-ynylamino)-6-oxohexyl]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
CID 21135138
4-[6-[hydroxy-[[(2R,3R,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxyhexylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
CID 59094939

Frequently Asked Questions

What is the IUPAC name of [2-[[3-[2-[3-[[2-[[ethoxy(hydroxy)phosphoryl]oxymethyl]-6-[[3-(3-hydroxy-6-oxoxanthen-9-yl)benzoyl]amino]hexoxy]-hydroxyphosphoryl]oxypropoxy-hydroxyphosphoryl]oxyethoxy-hydroxyphosphoryl]oxypropoxy-hydroxyphosphoryl]oxymethyl]-6-[[3-(3-hydroxy-6-oxoxanthen-9-yl)benzoyl]amino]hexyl] methyl hydrogen phosphate?
The IUPAC name of [2-[[3-[2-[3-[[2-[[ethoxy(hydroxy)phosphoryl]oxymethyl]-6-[[3-(3-hydroxy-6-oxoxanthen-9-yl)benzoyl]amino]hexoxy]-hydroxyphosphoryl]oxypropoxy-hydroxyphosphoryl]oxyethoxy-hydroxyphosphoryl]oxypropoxy-hydroxyphosphoryl]oxymethyl]-6-[[3-(3-hydroxy-6-oxoxanthen-9-yl)benzoyl]amino]hexyl] methyl hydrogen phosphate (CID 171441634) is [2-[[3-[2-[3-[[2-[[ethoxy(hydroxy)phosphoryl]oxymethyl]-6-[[3-(3-hydroxy-6-oxoxanthen-9-yl)benzoyl]amino]hexoxy]-hydroxyphosphoryl]oxypropoxy-hydroxyphosphoryl]oxyethoxy-hydroxyphosphoryl]oxypropoxy-hydroxyphosphoryl]oxymethyl]-6-[[3-(3-hydroxy-6-oxoxanthen-9-yl)benzoyl]amino]hexyl] methyl hydrogen phosphate.
What is the SMILES notation for [2-[[3-[2-[3-[[2-[[ethoxy(hydroxy)phosphoryl]oxymethyl]-6-[[3-(3-hydroxy-6-oxoxanthen-9-yl)benzoyl]amino]hexoxy]-hydroxyphosphoryl]oxypropoxy-hydroxyphosphoryl]oxyethoxy-hydroxyphosphoryl]oxypropoxy-hydroxyphosphoryl]oxymethyl]-6-[[3-(3-hydroxy-6-oxoxanthen-9-yl)benzoyl]amino]hexyl] methyl hydrogen phosphate?
The canonical SMILES for [2-[[3-[2-[3-[[2-[[ethoxy(hydroxy)phosphoryl]oxymethyl]-6-[[3-(3-hydroxy-6-oxoxanthen-9-yl)benzoyl]amino]hexoxy]-hydroxyphosphoryl]oxypropoxy-hydroxyphosphoryl]oxyethoxy-hydroxyphosphoryl]oxypropoxy-hydroxyphosphoryl]oxymethyl]-6-[[3-(3-hydroxy-6-oxoxanthen-9-yl)benzoyl]amino]hexyl] methyl hydrogen phosphate is CCOP(=O)(O)OCC(CCCCNC(=O)c1cccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c1)COP(=O)(O)OCCCOP(=O)(O)OCCOP(=O)(O)OCCCOP(=O)(O)OCC(CCCCNC(=O)c1cccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c1)COP(=O)(O)OC.
What is the InChIKey of [2-[[3-[2-[3-[[2-[[ethoxy(hydroxy)phosphoryl]oxymethyl]-6-[[3-(3-hydroxy-6-oxoxanthen-9-yl)benzoyl]amino]hexoxy]-hydroxyphosphoryl]oxypropoxy-hydroxyphosphoryl]oxyethoxy-hydroxyphosphoryl]oxypropoxy-hydroxyphosphoryl]oxymethyl]-6-[[3-(3-hydroxy-6-oxoxanthen-9-yl)benzoyl]amino]hexyl] methyl hydrogen phosphate?
The InChIKey is FIUDPVAYYAQMIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H80N2O32P6/c1-3-87-101(76,77)95-41-45(13-5-7-27-67-65(73)49-17-9-15-47(35-49)63-56-24-20-52(70)38-60(56)99-61-39-53(71)21-25-57(61)63)43-97-105(84,85)91-31-11-29-89-103(80,81)93-33-32-92-102(78,79)88-28-10-30-90-104(82,83)96-42-44(40-94-100(74,75)86-2)12-4-6-26-66-64(72)48-16-8-14-46(34-48)62-54-22-18-50(68)36-58(54)98-59-37-51(69)19-23-55(59)62/h8-9,14-25,34-39,44-45,68,70H,3-7,10-13,26-33,40-43H2,1-2H3,(H,66,72)(H,67,73)(H,74,75)(H,76,77)(H,78,79)(H,80,81)(H,82,83)(H,84,85).
What are the key properties of [2-[[3-[2-[3-[[2-[[ethoxy(hydroxy)phosphoryl]oxymethyl]-6-[[3-(3-hydroxy-6-oxoxanthen-9-yl)benzoyl]amino]hexoxy]-hydroxyphosphoryl]oxypropoxy-hydroxyphosphoryl]oxyethoxy-hydroxyphosphoryl]oxypropoxy-hydroxyphosphoryl]oxymethyl]-6-[[3-(3-hydroxy-6-oxoxanthen-9-yl)benzoyl]amino]hexyl] methyl hydrogen phosphate?
[2-[[3-[2-[3-[[2-[[ethoxy(hydroxy)phosphoryl]oxymethyl]-6-[[3-(3-hydroxy-6-oxoxanthen-9-yl)benzoyl]amino]hexoxy]-hydroxyphosphoryl]oxypropoxy-hydroxyphosphoryl]oxyethoxy-hydroxyphosphoryl]oxypropoxy-hydroxyphosphoryl]oxymethyl]-6-[[3-(3-hydroxy-6-oxoxanthen-9-yl)benzoyl]amino]hexyl] methyl hydrogen phosphate has a molecular weight of 1587.18 g/mol, XLogP of 11.82, 46 rotatable bonds, 10 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[3-[2-[3-[[2-[[ethoxy(hydroxy)phosphoryl]oxymethyl]-6-[[3-(3-hydroxy-6-oxoxanthen-9-yl)benzoyl]amino]hexoxy]-hydroxyphosphoryl]oxypropoxy-hydroxyphosphoryl]oxyethoxy-hydroxyphosphoryl]oxypropoxy-hydroxyphosphoryl]oxymethyl]-6-[[3-(3-hydroxy-6-oxoxanthen-9-yl)benzoyl]amino]hexyl] methyl hydrogen phosphate is sourced from PubChem (CID 171441634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).