6-[[3-carboxy-4-(3-hydroxy-6-oxoxanthen-9-yl)phenyl]carbamothioylamino]hexyl (6-hydroxyhexylamino)methyl phosphate;hexadecyl (6-hydroxyhexylamino)methyl phosphate;[(6-hydroxyhexylamino)methylamino]-[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexoxy]phosphinate;(6-hydroxyhexylamino)methyl hydrogen phosphate;(6-hydroxyhexylamino)methyl 6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexyl phosphate

C110H196N14O33P5S3-5 — CID 162147149

IUPAC6-[[3-carboxy-4-(3-hydroxy-6-oxoxanthen-9-yl)phenyl]carbamothioylamino]hexyl (6-hydroxyhexylamino)methyl phosphate;hexadecyl (6-hydroxyhexylamino)methyl phosphate;[(6-hydroxyhexylamino)methylamino]-[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexoxy]phosphinate;(6-hydroxyhexylamino)methyl hydrogen phosphate;(6-hydroxyhexylamino)methyl 6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexyl phosphate
SMILESCCCCCCCCCCCCCCCCOP(=O)([O-])OCNCCCCCCO.O=C(CCCCC1SCC2NC(=O)NC21)NCCCCCCOP(=O)([O-])NCNCCCCCCO.O=C(CCCCC1SCC2NC(=O)NC21)NCCCCCCOP(=O)([O-])OCNCCCCCCO.O=C(O)c1cc(NC(=S)NCCCCCCOP(=O)([O-])OCNCCCCCCO)ccc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12.O=P([O-])(O)OCNCCCCCCO
InChIInChI=1S/C34H42N3O10PS.C23H46N5O6PS.C23H45N4O7PS.C23H50NO5P.C7H18NO5P/c38-17-7-3-1-5-15-35-22-46-48(43,44)45-18-8-4-2-6-16-36-34(49)37-23-9-12-26(29(19-23)33(41)42)32-27-13-10-24(39)20-30(27)47-31-21-25(40)11-14-28(31)32;29-15-9-3-1-7-13-24-18-26-35(32,33)34-16-10-4-2-8-14-25-21(30)12-6-5-11-20-22-19(17-36-20)27-23(31)28-22;28-15-9-3-1-7-13-24-18-34-35(31,32)33-16-10-4-2-8-14-25-21(29)12-6-5-11-20-22-19(17-36-20)26-23(30)27-22;1-2-3-4-5-6-7-8-9-10-11-12-13-16-19-22-28-30(26,27)29-23-24-20-17-14-15-18-21-25;9-6-4-2-1-3-5-8-7-13-14(10,11)12/h9-14,19-21,35,38-39H,1-8,15-18,22H2,(H,41,42)(H,43,44)(H2,36,37,49);19-20,22,24,29H,1-18H2,(H,25,30)(H2,26,32,33)(H2,27,28,31);19-20,22,24,28H,1-18H2,(H,25,29)(H,31,32)(H2,26,27,30);24-25H,2-23H2,1H3,(H,26,27);8-9H,1-7H2,(H2,10,11,12)/p-5
InChIKeyZKSANHJLDUNAPI-UHFFFAOYSA-I
MW2493.91 g/mol
LogP14.60
Rot. Bonds98

About 6-[[3-carboxy-4-(3-hydroxy-6-oxoxanthen-9-yl)phenyl]carbamothioylamino]hexyl (6-hydroxyhexylamino)methyl phosphate;hexadecyl (6-hydroxyhexylamino)methyl phosphate;[(6-hydroxyhexylamino)methylamino]-[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexoxy]phosphinate;(6-hydroxyhexylamino)methyl hydrogen phosphate;(6-hydroxyhexylamino)methyl 6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexyl phosphate

6-[[3-carboxy-4-(3-hydroxy-6-oxoxanthen-9-yl)phenyl]carbamothioylamino]hexyl (6-hydroxyhexylamino)methyl phosphate;hexadecyl (6-hydroxyhexylamino)methyl phosphate;[(6-hydroxyhexylamino)methylamino]-[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexoxy]phosphinate;(6-hydroxyhexylamino)methyl hydrogen phosphate;(6-hydroxyhexylamino)methyl 6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexyl phosphate (PubChem CID 162147149) has the molecular formula C110H196N14O33P5S3-5 and a molecular weight of 2493.91 g/mol. Its IUPAC name is 6-[[3-carboxy-4-(3-hydroxy-6-oxoxanthen-9-yl)phenyl]carbamothioylamino]hexyl (6-hydroxyhexylamino)methyl phosphate;hexadecyl (6-hydroxyhexylamino)methyl phosphate;[(6-hydroxyhexylamino)methylamino]-[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexoxy]phosphinate;(6-hydroxyhexylamino)methyl hydrogen phosphate;(6-hydroxyhexylamino)methyl 6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexyl phosphate.

Molecular Properties

Compound Name6-[[3-carboxy-4-(3-hydroxy-6-oxoxanthen-9-yl)phenyl]carbamothioylamino]hexyl (6-hydroxyhexylamino)methyl phosphate;hexadecyl (6-hydroxyhexylamino)methyl phosphate;[(6-hydroxyhexylamino)methylamino]-[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexoxy]phosphinate;(6-hydroxyhexylamino)methyl hydrogen phosphate;(6-hydroxyhexylamino)methyl 6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexyl phosphate
PubChem CID162147149
Molecular FormulaC110H196N14O33P5S3-5
Molecular Weight2493.91 g/mol
Exact Mass2492.20
IUPAC Name6-[[3-carboxy-4-(3-hydroxy-6-oxoxanthen-9-yl)phenyl]carbamothioylamino]hexyl (6-hydroxyhexylamino)methyl phosphate;hexadecyl (6-hydroxyhexylamino)methyl phosphate;[(6-hydroxyhexylamino)methylamino]-[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexoxy]phosphinate;(6-hydroxyhexylamino)methyl hydrogen phosphate;(6-hydroxyhexylamino)methyl 6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexyl phosphate
SMILESCCCCCCCCCCCCCCCCOP(=O)([O-])OCNCCCCCCO.O=C(CCCCC1SCC2NC(=O)NC21)NCCCCCCOP(=O)([O-])NCNCCCCCCO.O=C(CCCCC1SCC2NC(=O)NC21)NCCCCCCOP(=O)([O-])OCNCCCCCCO.O=C(O)c1cc(NC(=S)NCCCCCCOP(=O)([O-])OCNCCCCCCO)ccc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12.O=P([O-])(O)OCNCCCCCCO
InChIInChI=1S/C34H42N3O10PS.C23H46N5O6PS.C23H45N4O7PS.C23H50NO5P.C7H18NO5P/c38-17-7-3-1-5-15-35-22-46-48(43,44)45-18-8-4-2-6-16-36-34(49)37-23-9-12-26(29(19-23)33(41)42)32-27-13-10-24(39)20-30(27)47-31-21-25(40)11-14-28(31)32;29-15-9-3-1-7-13-24-18-26-35(32,33)34-16-10-4-2-8-14-25-21(30)12-6-5-11-20-22-19(17-36-20)27-23(31)28-22;28-15-9-3-1-7-13-24-18-34-35(31,32)33-16-10-4-2-8-14-25-21(29)12-6-5-11-20-22-19(17-36-20)26-23(30)27-22;1-2-3-4-5-6-7-8-9-10-11-12-13-16-19-22-28-30(26,27)29-23-24-20-17-14-15-18-21-25;9-6-4-2-1-3-5-8-7-13-14(10,11)12/h9-14,19-21,35,38-39H,1-8,15-18,22H2,(H,41,42)(H,43,44)(H2,36,37,49);19-20,22,24,29H,1-18H2,(H,25,30)(H2,26,32,33)(H2,27,28,31);19-20,22,24,28H,1-18H2,(H,25,29)(H,31,32)(H2,26,27,30);24-25H,2-23H2,1H3,(H,26,27);8-9H,1-7H2,(H2,10,11,12)/p-5
InChIKeyZKSANHJLDUNAPI-UHFFFAOYSA-I
XLogP14.60
TPSA720.31 Ų
H-Bond Donors22
H-Bond Acceptors39
Rotatable Bonds98
Heavy Atoms165
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002493.91
LogP ≤ 514.60
H-Bond Donors ≤ 522
H-Bond Acceptors ≤ 1039

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'biotin_analogue', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 6-[[3-carboxy-4-(3-hydroxy-6-oxoxanthen-9-yl)phenyl]carbamothioylamino]hexyl (6-hydroxyhexylamino)methyl phosphate;hexadecyl (6-hydroxyhexylamino)methyl phosphate;[(6-hydroxyhexylamino)methylamino]-[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexoxy]phosphinate;(6-hydroxyhexylamino)methyl hydrogen phosphate;(6-hydroxyhexylamino)methyl 6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexyl phosphate with MolForge

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Related Compounds

2-(3-hydroxy-6-oxoxanthen-9-yl)-5-(octadecylcarbamothioylamino)benzoic acid
CID 4293820
2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[[6-(methylamino)-6-oxohexyl]carbamothioylamino]benzoic acid
CID 20719175
5-(6-aminohexylcarbamothioylamino)-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
CID 162778741
5-(dodecanoylamino)-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
CID 59125924
5-[[10-[[(3S,6R)-6-[(2R,5S)-6-(10-aminodecanoyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-10-oxodecyl]carbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
CID 174030347
1-[3-formyl-4-(3-hydroxy-6-oxoxanthen-9-yl)phenyl]-3-octylthiourea
CID 145371974
5-[2-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propylamino]-2-oxoethyl]-2-(3-amino-6-iminoxanthen-9-yl)benzoic acid
CID 159462934
5-[[6-[carboxymethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-6-oxohexyl]carbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
CID 24755965
5-[6-[[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxyhexylcarbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
CID 101348024
2-(3-hydroxy-6-oxoxanthen-9-yl)-5-(3-methylbutylcarbamothioylamino)benzoic acid
CID 88890510
5-[4-[33-[4-(4-carboxybutanoylamino)butyl]-48,49,63,64-tetrahydroxy-8,14,25,31,38,44,53,59-octaoxo-1,4,7,15,18,21,24,32,37,45,52,60-dodecazaheptacyclo[19.13.13.134,18.19,13.126,30.139,43.154,58]tetrahexaconta-9,11,13(63),26(49),27,29,39,41,43(48),54(64),55,57-dodecaen-6-yl]butylcarbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
CID 25028618
5-[[(5S)-5-carboxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]carbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
CID 132582687

Frequently Asked Questions

What is the IUPAC name of 6-[[3-carboxy-4-(3-hydroxy-6-oxoxanthen-9-yl)phenyl]carbamothioylamino]hexyl (6-hydroxyhexylamino)methyl phosphate;hexadecyl (6-hydroxyhexylamino)methyl phosphate;[(6-hydroxyhexylamino)methylamino]-[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexoxy]phosphinate;(6-hydroxyhexylamino)methyl hydrogen phosphate;(6-hydroxyhexylamino)methyl 6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexyl phosphate?
The IUPAC name of 6-[[3-carboxy-4-(3-hydroxy-6-oxoxanthen-9-yl)phenyl]carbamothioylamino]hexyl (6-hydroxyhexylamino)methyl phosphate;hexadecyl (6-hydroxyhexylamino)methyl phosphate;[(6-hydroxyhexylamino)methylamino]-[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexoxy]phosphinate;(6-hydroxyhexylamino)methyl hydrogen phosphate;(6-hydroxyhexylamino)methyl 6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexyl phosphate (CID 162147149) is 6-[[3-carboxy-4-(3-hydroxy-6-oxoxanthen-9-yl)phenyl]carbamothioylamino]hexyl (6-hydroxyhexylamino)methyl phosphate;hexadecyl (6-hydroxyhexylamino)methyl phosphate;[(6-hydroxyhexylamino)methylamino]-[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexoxy]phosphinate;(6-hydroxyhexylamino)methyl hydrogen phosphate;(6-hydroxyhexylamino)methyl 6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexyl phosphate.
What is the SMILES notation for 6-[[3-carboxy-4-(3-hydroxy-6-oxoxanthen-9-yl)phenyl]carbamothioylamino]hexyl (6-hydroxyhexylamino)methyl phosphate;hexadecyl (6-hydroxyhexylamino)methyl phosphate;[(6-hydroxyhexylamino)methylamino]-[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexoxy]phosphinate;(6-hydroxyhexylamino)methyl hydrogen phosphate;(6-hydroxyhexylamino)methyl 6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexyl phosphate?
The canonical SMILES for 6-[[3-carboxy-4-(3-hydroxy-6-oxoxanthen-9-yl)phenyl]carbamothioylamino]hexyl (6-hydroxyhexylamino)methyl phosphate;hexadecyl (6-hydroxyhexylamino)methyl phosphate;[(6-hydroxyhexylamino)methylamino]-[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexoxy]phosphinate;(6-hydroxyhexylamino)methyl hydrogen phosphate;(6-hydroxyhexylamino)methyl 6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexyl phosphate is CCCCCCCCCCCCCCCCOP(=O)([O-])OCNCCCCCCO.O=C(CCCCC1SCC2NC(=O)NC21)NCCCCCCOP(=O)([O-])NCNCCCCCCO.O=C(CCCCC1SCC2NC(=O)NC21)NCCCCCCOP(=O)([O-])OCNCCCCCCO.O=C(O)c1cc(NC(=S)NCCCCCCOP(=O)([O-])OCNCCCCCCO)ccc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12.O=P([O-])(O)OCNCCCCCCO.
What is the InChIKey of 6-[[3-carboxy-4-(3-hydroxy-6-oxoxanthen-9-yl)phenyl]carbamothioylamino]hexyl (6-hydroxyhexylamino)methyl phosphate;hexadecyl (6-hydroxyhexylamino)methyl phosphate;[(6-hydroxyhexylamino)methylamino]-[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexoxy]phosphinate;(6-hydroxyhexylamino)methyl hydrogen phosphate;(6-hydroxyhexylamino)methyl 6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexyl phosphate?
The InChIKey is ZKSANHJLDUNAPI-UHFFFAOYSA-I. The full InChI is InChI=1S/C34H42N3O10PS.C23H46N5O6PS.C23H45N4O7PS.C23H50NO5P.C7H18NO5P/c38-17-7-3-1-5-15-35-22-46-48(43,44)45-18-8-4-2-6-16-36-34(49)37-23-9-12-26(29(19-23)33(41)42)32-27-13-10-24(39)20-30(27)47-31-21-25(40)11-14-28(31)32;29-15-9-3-1-7-13-24-18-26-35(32,33)34-16-10-4-2-8-14-25-21(30)12-6-5-11-20-22-19(17-36-20)27-23(31)28-22;28-15-9-3-1-7-13-24-18-34-35(31,32)33-16-10-4-2-8-14-25-21(29)12-6-5-11-20-22-19(17-36-20)26-23(30)27-22;1-2-3-4-5-6-7-8-9-10-11-12-13-16-19-22-28-30(26,27)29-23-24-20-17-14-15-18-21-25;9-6-4-2-1-3-5-8-7-13-14(10,11)12/h9-14,19-21,35,38-39H,1-8,15-18,22H2,(H,41,42)(H,43,44)(H2,36,37,49);19-20,22,24,29H,1-18H2,(H,25,30)(H2,26,32,33)(H2,27,28,31);19-20,22,24,28H,1-18H2,(H,25,29)(H,31,32)(H2,26,27,30);24-25H,2-23H2,1H3,(H,26,27);8-9H,1-7H2,(H2,10,11,12)/p-5.
What are the key properties of 6-[[3-carboxy-4-(3-hydroxy-6-oxoxanthen-9-yl)phenyl]carbamothioylamino]hexyl (6-hydroxyhexylamino)methyl phosphate;hexadecyl (6-hydroxyhexylamino)methyl phosphate;[(6-hydroxyhexylamino)methylamino]-[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexoxy]phosphinate;(6-hydroxyhexylamino)methyl hydrogen phosphate;(6-hydroxyhexylamino)methyl 6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexyl phosphate?
6-[[3-carboxy-4-(3-hydroxy-6-oxoxanthen-9-yl)phenyl]carbamothioylamino]hexyl (6-hydroxyhexylamino)methyl phosphate;hexadecyl (6-hydroxyhexylamino)methyl phosphate;[(6-hydroxyhexylamino)methylamino]-[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexoxy]phosphinate;(6-hydroxyhexylamino)methyl hydrogen phosphate;(6-hydroxyhexylamino)methyl 6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexyl phosphate has a molecular weight of 2493.91 g/mol, XLogP of 14.60, 98 rotatable bonds, 22 hydrogen bond donors, and 39 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[3-carboxy-4-(3-hydroxy-6-oxoxanthen-9-yl)phenyl]carbamothioylamino]hexyl (6-hydroxyhexylamino)methyl phosphate;hexadecyl (6-hydroxyhexylamino)methyl phosphate;[(6-hydroxyhexylamino)methylamino]-[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexoxy]phosphinate;(6-hydroxyhexylamino)methyl hydrogen phosphate;(6-hydroxyhexylamino)methyl 6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexyl phosphate is sourced from PubChem (CID 162147149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).