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

C36H38N4O17P2S — CID 101348024

IUPAC5-[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
SMILESO=C(O)c1cc(NC(=S)NCCCCCCOP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)ccc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12
InChIInChI=1S/C36H38N4O17P2S/c41-20-6-9-23-26(16-20)55-27-17-21(42)7-10-24(27)30(23)22-8-5-19(15-25(22)34(46)47)38-35(60)37-12-3-1-2-4-14-53-58(49,50)57-59(51,52)54-18-28-31(44)32(45)33(56-28)40-13-11-29(43)39-36(40)48/h5-11,13,15-17,28,31-33,41,44-45H,1-4,12,14,18H2,(H,46,47)(H,49,50)(H,51,52)(H2,37,38,60)(H,39,43,48)/t28-,31-,32-,33-/m1/s1
InChIKeyNZCHHEFOTMKOJX-LXSYHGDLSA-N
MW892.73 g/mol
LogP3.24
Rot. Bonds17

About 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

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 (PubChem CID 101348024) has the molecular formula C36H38N4O17P2S and a molecular weight of 892.73 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[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
PubChem CID101348024
Molecular FormulaC36H38N4O17P2S
Molecular Weight892.73 g/mol
Exact Mass892.14
IUPAC Name5-[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
SMILESO=C(O)c1cc(NC(=S)NCCCCCCOP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)ccc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12
InChIInChI=1S/C36H38N4O17P2S/c41-20-6-9-23-26(16-20)55-27-17-21(42)7-10-24(27)30(23)22-8-5-19(15-25(22)34(46)47)38-35(60)37-12-3-1-2-4-14-53-58(49,50)57-59(51,52)54-18-28-31(44)32(45)33(56-28)40-13-11-29(43)39-36(40)48/h5-11,13,15-17,28,31-33,41,44-45H,1-4,12,14,18H2,(H,46,47)(H,49,50)(H,51,52)(H2,37,38,60)(H,39,43,48)/t28-,31-,32-,33-/m1/s1
InChIKeyNZCHHEFOTMKOJX-LXSYHGDLSA-N
XLogP3.24
TPSA318.64 Ų
H-Bond Donors9
H-Bond Acceptors16
Rotatable Bonds17
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500892.73
LogP ≤ 53.24
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1016

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'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

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
5-(6-aminohexylcarbamothioylamino)-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
CID 162778741
2-(3-hydroxy-6-oxoxanthen-9-yl)-5-(octadecylcarbamothioylamino)benzoic acid
CID 4293820
[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] 8-(naphthalen-1-ylcarbamothioylamino)octyl hydrogen phosphate
CID 25195047
2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[[6-(methylamino)-6-oxohexyl]carbamothioylamino]benzoic acid
CID 20719175
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
2-(3-hydroxy-6-oxoxanthen-9-yl)-5-(3-methylbutylcarbamothioylamino)benzoic acid
CID 88890510
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
[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] 3-hydroxypropyl hydrogen phosphate
CID 133084070
2-(3-hydroxy-6-oxoxanthen-9-yl)-5-(3-methylbutoxymethylcarbamothioylamino)benzoic acid
CID 170197478
2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[[(2R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]carbamothioylamino]benzoic acid
CID 89333437
2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]carbamothioylamino]benzoic acid
CID 89049917

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(O)c1cc(NC(=S)NCCCCCCOP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)ccc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12.
What is the InChIKey of 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?
The InChIKey is NZCHHEFOTMKOJX-LXSYHGDLSA-N. The full InChI is InChI=1S/C36H38N4O17P2S/c41-20-6-9-23-26(16-20)55-27-17-21(42)7-10-24(27)30(23)22-8-5-19(15-25(22)34(46)47)38-35(60)37-12-3-1-2-4-14-53-58(49,50)57-59(51,52)54-18-28-31(44)32(45)33(56-28)40-13-11-29(43)39-36(40)48/h5-11,13,15-17,28,31-33,41,44-45H,1-4,12,14,18H2,(H,46,47)(H,49,50)(H,51,52)(H2,37,38,60)(H,39,43,48)/t28-,31-,32-,33-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 892.73 g/mol, XLogP of 3.24, 17 rotatable bonds, 9 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 101348024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).