6-[[8-[4-[3-[hydroxy-[hydroxy-[hydroxy-[(3-hydroxy-5-methyloxolan-2-yl)methoxy]phosphoryl]oxyphosphoryl]oxyphosphoryl]oxypropylcarbamoyl]phenyl]-5,6,7,8-tetrahydroindolizine-6-carbonyl]amino]hexyl methyl hydrogen phosphate

C32H51N3O18P4 — CID 158312177

IUPAC6-[[8-[4-[3-[hydroxy-[hydroxy-[hydroxy-[(3-hydroxy-5-methyloxolan-2-yl)methoxy]phosphoryl]oxyphosphoryl]oxyphosphoryl]oxypropylcarbamoyl]phenyl]-5,6,7,8-tetrahydroindolizine-6-carbonyl]amino]hexyl methyl hydrogen phosphate
SMILESCOP(=O)(O)OCCCCCCNC(=O)C1CC(c2ccc(C(=O)NCCCOP(=O)(O)OP(=O)(O)OP(=O)(O)OCC3OC(C)CC3O)cc2)c2cccn2C1
InChIInChI=1S/C32H51N3O18P4/c1-23-19-29(36)30(51-23)22-50-56(43,44)53-57(45,46)52-55(41,42)49-18-8-15-34-31(37)25-12-10-24(11-13-25)27-20-26(21-35-16-7-9-28(27)35)32(38)33-14-5-3-4-6-17-48-54(39,40)47-2/h7,9-13,16,23,26-27,29-30,36H,3-6,8,14-15,17-22H2,1-2H3,(H,33,38)(H,34,37)(H,39,40)(H,41,42)(H,43,44)(H,45,46)
InChIKeyUIDPOHONIWIXKP-UHFFFAOYSA-N
MW889.66 g/mol
LogP4.11
Rot. Bonds24

About 6-[[8-[4-[3-[hydroxy-[hydroxy-[hydroxy-[(3-hydroxy-5-methyloxolan-2-yl)methoxy]phosphoryl]oxyphosphoryl]oxyphosphoryl]oxypropylcarbamoyl]phenyl]-5,6,7,8-tetrahydroindolizine-6-carbonyl]amino]hexyl methyl hydrogen phosphate

6-[[8-[4-[3-[hydroxy-[hydroxy-[hydroxy-[(3-hydroxy-5-methyloxolan-2-yl)methoxy]phosphoryl]oxyphosphoryl]oxyphosphoryl]oxypropylcarbamoyl]phenyl]-5,6,7,8-tetrahydroindolizine-6-carbonyl]amino]hexyl methyl hydrogen phosphate (PubChem CID 158312177) has the molecular formula C32H51N3O18P4 and a molecular weight of 889.66 g/mol. Its IUPAC name is 6-[[8-[4-[3-[hydroxy-[hydroxy-[hydroxy-[(3-hydroxy-5-methyloxolan-2-yl)methoxy]phosphoryl]oxyphosphoryl]oxyphosphoryl]oxypropylcarbamoyl]phenyl]-5,6,7,8-tetrahydroindolizine-6-carbonyl]amino]hexyl methyl hydrogen phosphate.

Molecular Properties

Compound Name6-[[8-[4-[3-[hydroxy-[hydroxy-[hydroxy-[(3-hydroxy-5-methyloxolan-2-yl)methoxy]phosphoryl]oxyphosphoryl]oxyphosphoryl]oxypropylcarbamoyl]phenyl]-5,6,7,8-tetrahydroindolizine-6-carbonyl]amino]hexyl methyl hydrogen phosphate
PubChem CID158312177
Molecular FormulaC32H51N3O18P4
Molecular Weight889.66 g/mol
Exact Mass889.21
IUPAC Name6-[[8-[4-[3-[hydroxy-[hydroxy-[hydroxy-[(3-hydroxy-5-methyloxolan-2-yl)methoxy]phosphoryl]oxyphosphoryl]oxyphosphoryl]oxypropylcarbamoyl]phenyl]-5,6,7,8-tetrahydroindolizine-6-carbonyl]amino]hexyl methyl hydrogen phosphate
SMILESCOP(=O)(O)OCCCCCCNC(=O)C1CC(c2ccc(C(=O)NCCCOP(=O)(O)OP(=O)(O)OP(=O)(O)OCC3OC(C)CC3O)cc2)c2cccn2C1
InChIInChI=1S/C32H51N3O18P4/c1-23-19-29(36)30(51-23)22-50-56(43,44)53-57(45,46)52-55(41,42)49-18-8-15-34-31(37)25-12-10-24(11-13-25)27-20-26(21-35-16-7-9-28(27)35)32(38)33-14-5-3-4-6-17-48-54(39,40)47-2/h7,9-13,16,23,26-27,29-30,36H,3-6,8,14-15,17-22H2,1-2H3,(H,33,38)(H,34,37)(H,39,40)(H,41,42)(H,43,44)(H,45,46)
InChIKeyUIDPOHONIWIXKP-UHFFFAOYSA-N
XLogP4.11
TPSA297.17 Ų
H-Bond Donors7
H-Bond Acceptors15
Rotatable Bonds24
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500889.66
LogP ≤ 54.11
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze 6-[[8-[4-[3-[hydroxy-[hydroxy-[hydroxy-[(3-hydroxy-5-methyloxolan-2-yl)methoxy]phosphoryl]oxyphosphoryl]oxyphosphoryl]oxypropylcarbamoyl]phenyl]-5,6,7,8-tetrahydroindolizine-6-carbonyl]amino]hexyl methyl hydrogen phosphate with MolForge

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Related Compounds

[6-(6-aminohexanoylamino)hexoxy-hydroxyphosphoryl] [hydroxy-[hydroxy-[hydroxy-[hydroxy-[(3-hydroxy-5-methyloxolan-2-yl)methoxy]phosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl] hydrogen phosphate
CID 129149545
[10-azidodecoxy(hydroxy)phosphoryl] [hydroxy-[hydroxy-[hydroxy-[hydroxy-[[(2S,5R)-3-hydroxy-5-methyloxolan-2-yl]methoxy]phosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl] hydrogen phosphate
CID 140846449
[11-azidoundecoxy(hydroxy)phosphoryl] [hydroxy-[hydroxy-[hydroxy-[hydroxy-[(3-hydroxy-5-methyloxolan-2-yl)methoxy]phosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl] hydrogen phosphate
CID 155648275
methyl 7-[(4-sulfamoylbenzoyl)amino]heptyl hydrogen phosphate
CID 165163701
[6-(6-aminohexanoylamino)hexoxy-hydroxyphosphoryl] [hydroxy-[hydroxy-[hydroxy-[hydroxy-[[(2R,5R)-3-hydroxy-5-(5-methyl-2,6-dioxo-3H-pyridin-3-yl)oxolan-2-yl]methoxy]phosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl] hydrogen phosphate
CID 153437536
[hydroxy-[[(2R,3R,5R)-3-hydroxy-5-[4-[3-[6-[[4-(4-hydroxyphenyl)benzoyl]amino]hexanoylamino]prop-1-ynyl]-2-nitropyrrol-1-yl]oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate
CID 118047662
[hydroxy-[[(3R,5R)-3-hydroxy-5-[4-[3-[6-[[4-(4-hydroxyphenyl)benzoyl]amino]hexanoylamino]prop-1-ynyl]-2-nitropyrrol-1-yl]oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate
CID 126698889
bis[hydroxy-[hydroxy-[6-[(3-nitrobenzoyl)amino]hexoxy]phosphoryl]oxyphosphoryl] hydrogen phosphate
CID 123712463
ditert-butyl 4-[[2-amino-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-7-[6-[[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxyhexylcarbamoyl]-5-oxodecanedioate
CID 148735323
[[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[[[6-[6-[[1-[4,6-bis(4-aminopiperidin-1-yl)-1,3,5-triazin-2-yl]piperidine-4-carbonyl]amino]hexanoylamino]hexoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate
CID 136927891
3-[2-ethylidene-6-[6-[hydroxy-[hydroxy-[hydroxy-[hydroxy-[hydroxy-[hydroxy-[[(2S,3S,5S)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl]oxyhexylcarbamoyl]-3,3-dimethyl-4-(3-sulfopropoxycarbonyl)indol-1-yl]propane-1-sulfonic acid
CID 123831950
[6-aminohexoxy(hydroxy)phosphoryl] [hydroxy-[hydroxy-[[(2R,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxyphosphoryl] hydrogen phosphate
CID 89021786

Frequently Asked Questions

What is the IUPAC name of 6-[[8-[4-[3-[hydroxy-[hydroxy-[hydroxy-[(3-hydroxy-5-methyloxolan-2-yl)methoxy]phosphoryl]oxyphosphoryl]oxyphosphoryl]oxypropylcarbamoyl]phenyl]-5,6,7,8-tetrahydroindolizine-6-carbonyl]amino]hexyl methyl hydrogen phosphate?
The IUPAC name of 6-[[8-[4-[3-[hydroxy-[hydroxy-[hydroxy-[(3-hydroxy-5-methyloxolan-2-yl)methoxy]phosphoryl]oxyphosphoryl]oxyphosphoryl]oxypropylcarbamoyl]phenyl]-5,6,7,8-tetrahydroindolizine-6-carbonyl]amino]hexyl methyl hydrogen phosphate (CID 158312177) is 6-[[8-[4-[3-[hydroxy-[hydroxy-[hydroxy-[(3-hydroxy-5-methyloxolan-2-yl)methoxy]phosphoryl]oxyphosphoryl]oxyphosphoryl]oxypropylcarbamoyl]phenyl]-5,6,7,8-tetrahydroindolizine-6-carbonyl]amino]hexyl methyl hydrogen phosphate.
What is the SMILES notation for 6-[[8-[4-[3-[hydroxy-[hydroxy-[hydroxy-[(3-hydroxy-5-methyloxolan-2-yl)methoxy]phosphoryl]oxyphosphoryl]oxyphosphoryl]oxypropylcarbamoyl]phenyl]-5,6,7,8-tetrahydroindolizine-6-carbonyl]amino]hexyl methyl hydrogen phosphate?
The canonical SMILES for 6-[[8-[4-[3-[hydroxy-[hydroxy-[hydroxy-[(3-hydroxy-5-methyloxolan-2-yl)methoxy]phosphoryl]oxyphosphoryl]oxyphosphoryl]oxypropylcarbamoyl]phenyl]-5,6,7,8-tetrahydroindolizine-6-carbonyl]amino]hexyl methyl hydrogen phosphate is COP(=O)(O)OCCCCCCNC(=O)C1CC(c2ccc(C(=O)NCCCOP(=O)(O)OP(=O)(O)OP(=O)(O)OCC3OC(C)CC3O)cc2)c2cccn2C1.
What is the InChIKey of 6-[[8-[4-[3-[hydroxy-[hydroxy-[hydroxy-[(3-hydroxy-5-methyloxolan-2-yl)methoxy]phosphoryl]oxyphosphoryl]oxyphosphoryl]oxypropylcarbamoyl]phenyl]-5,6,7,8-tetrahydroindolizine-6-carbonyl]amino]hexyl methyl hydrogen phosphate?
The InChIKey is UIDPOHONIWIXKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H51N3O18P4/c1-23-19-29(36)30(51-23)22-50-56(43,44)53-57(45,46)52-55(41,42)49-18-8-15-34-31(37)25-12-10-24(11-13-25)27-20-26(21-35-16-7-9-28(27)35)32(38)33-14-5-3-4-6-17-48-54(39,40)47-2/h7,9-13,16,23,26-27,29-30,36H,3-6,8,14-15,17-22H2,1-2H3,(H,33,38)(H,34,37)(H,39,40)(H,41,42)(H,43,44)(H,45,46).
What are the key properties of 6-[[8-[4-[3-[hydroxy-[hydroxy-[hydroxy-[(3-hydroxy-5-methyloxolan-2-yl)methoxy]phosphoryl]oxyphosphoryl]oxyphosphoryl]oxypropylcarbamoyl]phenyl]-5,6,7,8-tetrahydroindolizine-6-carbonyl]amino]hexyl methyl hydrogen phosphate?
6-[[8-[4-[3-[hydroxy-[hydroxy-[hydroxy-[(3-hydroxy-5-methyloxolan-2-yl)methoxy]phosphoryl]oxyphosphoryl]oxyphosphoryl]oxypropylcarbamoyl]phenyl]-5,6,7,8-tetrahydroindolizine-6-carbonyl]amino]hexyl methyl hydrogen phosphate has a molecular weight of 889.66 g/mol, XLogP of 4.11, 24 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[8-[4-[3-[hydroxy-[hydroxy-[hydroxy-[(3-hydroxy-5-methyloxolan-2-yl)methoxy]phosphoryl]oxyphosphoryl]oxyphosphoryl]oxypropylcarbamoyl]phenyl]-5,6,7,8-tetrahydroindolizine-6-carbonyl]amino]hexyl methyl hydrogen phosphate is sourced from PubChem (CID 158312177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).