[[5-[4-amino-5-[3-[2-[2-[2-[2-[2-[2-[6-[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoylamino]hexanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]prop-1-ynyl]pyrrolo[2,3-d]pyrimidin-7-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

C48H80N9O22P3S — CID 3034241

IUPAC[[5-[4-amino-5-[3-[2-[2-[2-[2-[2-[2-[6-[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoylamino]hexanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]prop-1-ynyl]pyrrolo[2,3-d]pyrimidin-7-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
SMILESNc1ncnc2c1c(C#CCOCCOCCOCCOCCOCCOCCNC(=O)CCCCCNC(=O)CCCCCNC(=O)CCCCC1SCC3NC(=O)NC31)cn2C1CC(O)C(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O1
InChIInChI=1S/C48H80N9O22P3S/c49-46-44-35(31-57(47(44)54-34-53-46)43-30-37(58)38(77-43)32-76-81(66,67)79-82(68,69)78-80(63,64)65)10-9-18-70-20-22-72-24-26-74-28-29-75-27-25-73-23-21-71-19-17-52-42(61)13-4-2-8-15-50-40(59)12-3-1-7-16-51-41(60)14-6-5-11-39-45-36(33-83-39)55-48(62)56-45/h31,34,36-39,43,45,58H,1-8,11-30,32-33H2,(H,50,59)(H,51,60)(H,52,61)(H,66,67)(H,68,69)(H2,49,53,54)(H2,55,56,62)(H2,63,64,65)
InChIKeyKVFCXQIOGIHENX-UHFFFAOYSA-N
MW1260.20 g/mol
LogP1.65
Rot. Bonds44

About [[5-[4-amino-5-[3-[2-[2-[2-[2-[2-[2-[6-[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoylamino]hexanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]prop-1-ynyl]pyrrolo[2,3-d]pyrimidin-7-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

[[5-[4-amino-5-[3-[2-[2-[2-[2-[2-[2-[6-[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoylamino]hexanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]prop-1-ynyl]pyrrolo[2,3-d]pyrimidin-7-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 3034241) has the molecular formula C48H80N9O22P3S and a molecular weight of 1260.20 g/mol. Its IUPAC name is [[5-[4-amino-5-[3-[2-[2-[2-[2-[2-[2-[6-[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoylamino]hexanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]prop-1-ynyl]pyrrolo[2,3-d]pyrimidin-7-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

Compound Name[[5-[4-amino-5-[3-[2-[2-[2-[2-[2-[2-[6-[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoylamino]hexanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]prop-1-ynyl]pyrrolo[2,3-d]pyrimidin-7-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
PubChem CID3034241
Molecular FormulaC48H80N9O22P3S
Molecular Weight1260.20 g/mol
Exact Mass1259.44
IUPAC Name[[5-[4-amino-5-[3-[2-[2-[2-[2-[2-[2-[6-[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoylamino]hexanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]prop-1-ynyl]pyrrolo[2,3-d]pyrimidin-7-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
SMILESNc1ncnc2c1c(C#CCOCCOCCOCCOCCOCCOCCNC(=O)CCCCCNC(=O)CCCCCNC(=O)CCCCC1SCC3NC(=O)NC31)cn2C1CC(O)C(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O1
InChIInChI=1S/C48H80N9O22P3S/c49-46-44-35(31-57(47(44)54-34-53-46)43-30-37(58)38(77-43)32-76-81(66,67)79-82(68,69)78-80(63,64)65)10-9-18-70-20-22-72-24-26-74-28-29-75-27-25-73-23-21-71-19-17-52-42(61)13-4-2-8-15-50-40(59)12-3-1-7-16-51-41(60)14-6-5-11-39-45-36(33-83-39)55-48(62)56-45/h31,34,36-39,43,45,58H,1-8,11-30,32-33H2,(H,50,59)(H,51,60)(H,52,61)(H,66,67)(H,68,69)(H2,49,53,54)(H2,55,56,62)(H2,63,64,65)
InChIKeyKVFCXQIOGIHENX-UHFFFAOYSA-N
XLogP1.65
TPSA429.82 Ų
H-Bond Donors11
H-Bond Acceptors23
Rotatable Bonds44
Heavy Atoms83
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001260.20
LogP ≤ 51.65
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

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

Analyze [[5-[4-amino-5-[3-[2-[2-[2-[2-[2-[2-[6-[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoylamino]hexanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]prop-1-ynyl]pyrrolo[2,3-d]pyrimidin-7-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate with MolForge

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Related Compounds

[[(2R,5R)-5-[5-[3-[4-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]butanoylamino]prop-1-ynyl]-2-amino-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 169494146
[[(2S,5R)-5-[5-[3-[6-[5-[(3aS,4R,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]prop-1-ynyl]-4-amino-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 121487839
2-[2-[2-[2-[2-[2-[2-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
CID 175677101
[[(2R,3S,5R)-5-[4-amino-5-[5-(4-azidobutylamino)-5-oxopent-1-ynyl]pyrrolo[2,3-d]pyrimidin-7-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 102084650
[[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] 3-[2-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
CID 59701727
[[(2R,3S,5R)-5-[5-[3-[3-[2-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]prop-1-ynyl]-2-methoxy-4-methylphenyl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 170905181
[[(2S,5R)-5-[5-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]prop-1-ynyl]-4-amino-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 121487802
[[(2S,5R)-5-[4-amino-5-[3-[6-(6-aminohexanoylamino)hexanoylamino]prop-1-ynyl]pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 58932123
[[(2R,5R)-5-[4-amino-5-[3-(6-aminohexylamino)-3-oxopropyl]pyrrolo[2,3-d]pyrimidin-7-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 89113359
[[5-[4-amino-5-[3-[[2-[2-[1-azido-2-[3-[2-[[2-[2-[1-azido-2-[3-[2-[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoylamino]ethylcarbamoyl]phenoxy]ethoxy]ethoxy]acetyl]amino]ethylcarbamoyl]phenoxy]ethoxy]ethoxy]acetyl]amino]prop-1-ynyl]-2-oxopyrimidin-1-yl]-3-(azidomethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 164799175
[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[[(2S,3R,4S,5S)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] [3-[2-[2-[2-[3-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]propoxy]ethoxy]ethoxy]ethoxy]-2-phosphonooxypropyl] hydrogen phosphate
CID 11506390
N-[3-[4-amino-1-(3,4,5-trihydroxyoxolan-2-yl)pyrazolo[3,4-d]pyrimidin-3-yl]prop-2-ynyl]-6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanamide
CID 10283012

Frequently Asked Questions

What is the IUPAC name of [[5-[4-amino-5-[3-[2-[2-[2-[2-[2-[2-[6-[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoylamino]hexanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]prop-1-ynyl]pyrrolo[2,3-d]pyrimidin-7-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The IUPAC name of [[5-[4-amino-5-[3-[2-[2-[2-[2-[2-[2-[6-[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoylamino]hexanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]prop-1-ynyl]pyrrolo[2,3-d]pyrimidin-7-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 3034241) is [[5-[4-amino-5-[3-[2-[2-[2-[2-[2-[2-[6-[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoylamino]hexanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]prop-1-ynyl]pyrrolo[2,3-d]pyrimidin-7-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.
What is the SMILES notation for [[5-[4-amino-5-[3-[2-[2-[2-[2-[2-[2-[6-[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoylamino]hexanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]prop-1-ynyl]pyrrolo[2,3-d]pyrimidin-7-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The canonical SMILES for [[5-[4-amino-5-[3-[2-[2-[2-[2-[2-[2-[6-[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoylamino]hexanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]prop-1-ynyl]pyrrolo[2,3-d]pyrimidin-7-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is Nc1ncnc2c1c(C#CCOCCOCCOCCOCCOCCOCCNC(=O)CCCCCNC(=O)CCCCCNC(=O)CCCCC1SCC3NC(=O)NC31)cn2C1CC(O)C(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O1.
What is the InChIKey of [[5-[4-amino-5-[3-[2-[2-[2-[2-[2-[2-[6-[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoylamino]hexanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]prop-1-ynyl]pyrrolo[2,3-d]pyrimidin-7-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The InChIKey is KVFCXQIOGIHENX-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H80N9O22P3S/c49-46-44-35(31-57(47(44)54-34-53-46)43-30-37(58)38(77-43)32-76-81(66,67)79-82(68,69)78-80(63,64)65)10-9-18-70-20-22-72-24-26-74-28-29-75-27-25-73-23-21-71-19-17-52-42(61)13-4-2-8-15-50-40(59)12-3-1-7-16-51-41(60)14-6-5-11-39-45-36(33-83-39)55-48(62)56-45/h31,34,36-39,43,45,58H,1-8,11-30,32-33H2,(H,50,59)(H,51,60)(H,52,61)(H,66,67)(H,68,69)(H2,49,53,54)(H2,55,56,62)(H2,63,64,65).
What are the key properties of [[5-[4-amino-5-[3-[2-[2-[2-[2-[2-[2-[6-[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoylamino]hexanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]prop-1-ynyl]pyrrolo[2,3-d]pyrimidin-7-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
[[5-[4-amino-5-[3-[2-[2-[2-[2-[2-[2-[6-[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoylamino]hexanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]prop-1-ynyl]pyrrolo[2,3-d]pyrimidin-7-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 1260.20 g/mol, XLogP of 1.65, 44 rotatable bonds, 11 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for [[5-[4-amino-5-[3-[2-[2-[2-[2-[2-[2-[6-[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoylamino]hexanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]prop-1-ynyl]pyrrolo[2,3-d]pyrimidin-7-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 3034241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).