5-[2-[[3-[2-amino-2-[2-[2-[3-[4-amino-1-[5-[[[dihydroxyphosphanyloxy(hydroxy)phosphanyl]oxy-hydroxyphosphanyl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-ynylamino]-2-oxoethoxy]ethoxy]ethoxy]benzoyl]amino]ethylcarbamoyl]benzene-1,3-dicarboxylic acid

C36H44N7O19P3 — CID 145349463

IUPAC5-[2-[[3-[2-amino-2-[2-[2-[3-[4-amino-1-[5-[[[dihydroxyphosphanyloxy(hydroxy)phosphanyl]oxy-hydroxyphosphanyl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-ynylamino]-2-oxoethoxy]ethoxy]ethoxy]benzoyl]amino]ethylcarbamoyl]benzene-1,3-dicarboxylic acid
SMILESNc1nc(=O)n(C2CCC(COP(O)OP(O)OP(O)O)O2)cc1C#CCNC(=O)COCCOC(N)COc1cccc(C(=O)NCCNC(=O)c2cc(C(=O)O)cc(C(=O)O)c2)c1
InChIInChI=1S/C36H44N7O19P3/c37-28(19-58-26-5-1-3-21(16-26)32(45)40-9-10-41-33(46)23-13-24(34(47)48)15-25(14-23)35(49)50)57-12-11-56-20-29(44)39-8-2-4-22-17-43(36(51)42-31(22)38)30-7-6-27(60-30)18-59-64(54)62-65(55)61-63(52)53/h1,3,5,13-17,27-28,30,52-55H,6-12,18-20,37H2,(H,39,44)(H,40,45)(H,41,46)(H,47,48)(H,49,50)(H2,38,42,51)
InChIKeyBNHCCRIKCPHPBI-UHFFFAOYSA-N
MW971.70 g/mol
LogP-0.38
Rot. Bonds25

About 5-[2-[[3-[2-amino-2-[2-[2-[3-[4-amino-1-[5-[[[dihydroxyphosphanyloxy(hydroxy)phosphanyl]oxy-hydroxyphosphanyl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-ynylamino]-2-oxoethoxy]ethoxy]ethoxy]benzoyl]amino]ethylcarbamoyl]benzene-1,3-dicarboxylic acid

5-[2-[[3-[2-amino-2-[2-[2-[3-[4-amino-1-[5-[[[dihydroxyphosphanyloxy(hydroxy)phosphanyl]oxy-hydroxyphosphanyl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-ynylamino]-2-oxoethoxy]ethoxy]ethoxy]benzoyl]amino]ethylcarbamoyl]benzene-1,3-dicarboxylic acid (PubChem CID 145349463) has the molecular formula C36H44N7O19P3 and a molecular weight of 971.70 g/mol. Its IUPAC name is 5-[2-[[3-[2-amino-2-[2-[2-[3-[4-amino-1-[5-[[[dihydroxyphosphanyloxy(hydroxy)phosphanyl]oxy-hydroxyphosphanyl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-ynylamino]-2-oxoethoxy]ethoxy]ethoxy]benzoyl]amino]ethylcarbamoyl]benzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name5-[2-[[3-[2-amino-2-[2-[2-[3-[4-amino-1-[5-[[[dihydroxyphosphanyloxy(hydroxy)phosphanyl]oxy-hydroxyphosphanyl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-ynylamino]-2-oxoethoxy]ethoxy]ethoxy]benzoyl]amino]ethylcarbamoyl]benzene-1,3-dicarboxylic acid
PubChem CID145349463
Molecular FormulaC36H44N7O19P3
Molecular Weight971.70 g/mol
Exact Mass971.19
IUPAC Name5-[2-[[3-[2-amino-2-[2-[2-[3-[4-amino-1-[5-[[[dihydroxyphosphanyloxy(hydroxy)phosphanyl]oxy-hydroxyphosphanyl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-ynylamino]-2-oxoethoxy]ethoxy]ethoxy]benzoyl]amino]ethylcarbamoyl]benzene-1,3-dicarboxylic acid
SMILESNc1nc(=O)n(C2CCC(COP(O)OP(O)OP(O)O)O2)cc1C#CCNC(=O)COCCOC(N)COc1cccc(C(=O)NCCNC(=O)c2cc(C(=O)O)cc(C(=O)O)c2)c1
InChIInChI=1S/C36H44N7O19P3/c37-28(19-58-26-5-1-3-21(16-26)32(45)40-9-10-41-33(46)23-13-24(34(47)48)15-25(14-23)35(49)50)57-12-11-56-20-29(44)39-8-2-4-22-17-43(36(51)42-31(22)38)30-7-6-27(60-30)18-59-64(54)62-65(55)61-63(52)53/h1,3,5,13-17,27-28,30,52-55H,6-12,18-20,37H2,(H,39,44)(H,40,45)(H,41,46)(H,47,48)(H,49,50)(H2,38,42,51)
InChIKeyBNHCCRIKCPHPBI-UHFFFAOYSA-N
XLogP-0.38
TPSA394.36 Ų
H-Bond Donors11
H-Bond Acceptors21
Rotatable Bonds25
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500971.70
LogP ≤ 5-0.38
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

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

Analyze 5-[2-[[3-[2-amino-2-[2-[2-[3-[4-amino-1-[5-[[[dihydroxyphosphanyloxy(hydroxy)phosphanyl]oxy-hydroxyphosphanyl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-ynylamino]-2-oxoethoxy]ethoxy]ethoxy]benzoyl]amino]ethylcarbamoyl]benzene-1,3-dicarboxylic acid with MolForge

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Related Compounds

[[(2S)-5-[5-[3-[[2-[2-[2-[3-(2-acetamidoethylcarbamoyl)phenoxy]-1-azidoethoxy]ethoxy]acetyl]amino]prop-1-ynyl]-4-amino-2-oxopyrimidin-1-yl]-3-(azidomethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 135230137
[[[(2S,5R)-5-[4-amino-5-[3-[[2-[2-[1-azido-2-[3-[2-[3-(2,2-difluoro-7,10,12-trimethyl-1-aza-3-azonia-2-boranuidabicyclo[7.3.0]dodeca-3,5,7,9,11-pentaen-4-yl)propanoylamino]ethylcarbamoyl]phenoxy]ethoxy]ethoxy]acetyl]amino]prop-1-ynyl]-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-methylphosphinic acid
CID 174151437
[[(2S)-5-[4-amino-5-[3-[[2-[2-[2-[3-(2-aminoethylcarbamoyl)phenoxy]-1-azidoethoxy]ethoxy]acetyl]amino]prop-1-ynyl]-2-oxopyrimidin-1-yl]-3-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 135179047
N-[3-[2-amino-7-[5-(hydroxymethyl)oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynyl]-2-[2-[1-amino-2-(3-methylphenoxy)ethoxy]ethoxy]acetamide
CID 137233026
[[(3S,5R)-5-[4-amino-5-[3-[[2-[2-[1-azido-2-[3-(4-oxopentylcarbamoyl)phenoxy]ethoxy]ethoxy]acetyl]amino]prop-1-ynyl]-2-oxopyrimidin-1-yl]-3-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 165038179
3-[2-amino-2-[2-[2-(but-2-ynylamino)-2-oxoethoxy]ethoxy]ethoxy]-N-(2-aminoethyl)benzamide
CID 153336620
[[[(3R,5S)-5-[4-amino-5-[3-[[2-[2-[2-[3-(2-aminoethylcarbamoyl)phenoxy]-1-azidoethoxy]ethoxy]acetyl]amino]prop-1-ynyl]-2-oxopyrimidin-1-yl]-3-(azidomethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate;[[(3R,5S)-5-[4-amino-5-[3-[[2-[2-[2-[3-(2-aminoethylcarbamoyl)phenoxy]-1-azidoethoxy]ethoxy]acetyl]amino]prop-1-ynyl]pyrrolo[2,3-d]pyrimidin-7-yl]-3-(azidomethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 159959165
CID 153336637
CID 153336637
[[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,5R)-5-[4-amino-5-[3-[[2-[2-[1-azido-2-[3-[[6-(2,2-difluoro-10,12-dimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)-4-oxohexyl]carbamoyl]phenoxy]ethoxy]ethoxy]acetyl]amino]prop-1-ynyl]-2-oxopyrimidin-1-yl]-3-ethoxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate
CID 58108334
N-(2-aminoethyl)-3-[2-amino-2-[2-[2-(ethylamino)-2-oxoethoxy]ethoxy]ethoxy]benzamide
CID 167024259
4-acetyl-N-[3-[4-amino-1-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-ynyl]benzamide
CID 121487041

Frequently Asked Questions

What is the IUPAC name of 5-[2-[[3-[2-amino-2-[2-[2-[3-[4-amino-1-[5-[[[dihydroxyphosphanyloxy(hydroxy)phosphanyl]oxy-hydroxyphosphanyl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-ynylamino]-2-oxoethoxy]ethoxy]ethoxy]benzoyl]amino]ethylcarbamoyl]benzene-1,3-dicarboxylic acid?
The IUPAC name of 5-[2-[[3-[2-amino-2-[2-[2-[3-[4-amino-1-[5-[[[dihydroxyphosphanyloxy(hydroxy)phosphanyl]oxy-hydroxyphosphanyl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-ynylamino]-2-oxoethoxy]ethoxy]ethoxy]benzoyl]amino]ethylcarbamoyl]benzene-1,3-dicarboxylic acid (CID 145349463) is 5-[2-[[3-[2-amino-2-[2-[2-[3-[4-amino-1-[5-[[[dihydroxyphosphanyloxy(hydroxy)phosphanyl]oxy-hydroxyphosphanyl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-ynylamino]-2-oxoethoxy]ethoxy]ethoxy]benzoyl]amino]ethylcarbamoyl]benzene-1,3-dicarboxylic acid.
What is the SMILES notation for 5-[2-[[3-[2-amino-2-[2-[2-[3-[4-amino-1-[5-[[[dihydroxyphosphanyloxy(hydroxy)phosphanyl]oxy-hydroxyphosphanyl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-ynylamino]-2-oxoethoxy]ethoxy]ethoxy]benzoyl]amino]ethylcarbamoyl]benzene-1,3-dicarboxylic acid?
The canonical SMILES for 5-[2-[[3-[2-amino-2-[2-[2-[3-[4-amino-1-[5-[[[dihydroxyphosphanyloxy(hydroxy)phosphanyl]oxy-hydroxyphosphanyl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-ynylamino]-2-oxoethoxy]ethoxy]ethoxy]benzoyl]amino]ethylcarbamoyl]benzene-1,3-dicarboxylic acid is Nc1nc(=O)n(C2CCC(COP(O)OP(O)OP(O)O)O2)cc1C#CCNC(=O)COCCOC(N)COc1cccc(C(=O)NCCNC(=O)c2cc(C(=O)O)cc(C(=O)O)c2)c1.
What is the InChIKey of 5-[2-[[3-[2-amino-2-[2-[2-[3-[4-amino-1-[5-[[[dihydroxyphosphanyloxy(hydroxy)phosphanyl]oxy-hydroxyphosphanyl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-ynylamino]-2-oxoethoxy]ethoxy]ethoxy]benzoyl]amino]ethylcarbamoyl]benzene-1,3-dicarboxylic acid?
The InChIKey is BNHCCRIKCPHPBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H44N7O19P3/c37-28(19-58-26-5-1-3-21(16-26)32(45)40-9-10-41-33(46)23-13-24(34(47)48)15-25(14-23)35(49)50)57-12-11-56-20-29(44)39-8-2-4-22-17-43(36(51)42-31(22)38)30-7-6-27(60-30)18-59-64(54)62-65(55)61-63(52)53/h1,3,5,13-17,27-28,30,52-55H,6-12,18-20,37H2,(H,39,44)(H,40,45)(H,41,46)(H,47,48)(H,49,50)(H2,38,42,51).
What are the key properties of 5-[2-[[3-[2-amino-2-[2-[2-[3-[4-amino-1-[5-[[[dihydroxyphosphanyloxy(hydroxy)phosphanyl]oxy-hydroxyphosphanyl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-ynylamino]-2-oxoethoxy]ethoxy]ethoxy]benzoyl]amino]ethylcarbamoyl]benzene-1,3-dicarboxylic acid?
5-[2-[[3-[2-amino-2-[2-[2-[3-[4-amino-1-[5-[[[dihydroxyphosphanyloxy(hydroxy)phosphanyl]oxy-hydroxyphosphanyl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-ynylamino]-2-oxoethoxy]ethoxy]ethoxy]benzoyl]amino]ethylcarbamoyl]benzene-1,3-dicarboxylic acid has a molecular weight of 971.70 g/mol, XLogP of -0.38, 25 rotatable bonds, 11 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[[3-[2-amino-2-[2-[2-[3-[4-amino-1-[5-[[[dihydroxyphosphanyloxy(hydroxy)phosphanyl]oxy-hydroxyphosphanyl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-ynylamino]-2-oxoethoxy]ethoxy]ethoxy]benzoyl]amino]ethylcarbamoyl]benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 145349463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).