[(3R,5R)-5-[2-amino-5-[3-[5-[2-[1-(2-aminoethyldisulfanyl)ethyl]benzoyl]oxypentanoylamino]prop-1-ynyl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] 2-(1-aminoethyl)benzoate

C39H50N7O17P3S2 — CID 174339145

IUPAC[(3R,5R)-5-[2-amino-5-[3-[5-[2-[1-(2-aminoethyldisulfanyl)ethyl]benzoyl]oxypentanoylamino]prop-1-ynyl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] 2-(1-aminoethyl)benzoate
SMILESCC(N)c1ccccc1C(=O)O[C@@H]1C[C@H](n2cc(C#CCNC(=O)CCCCOC(=O)c3ccccc3C(C)SSCCN)c3c(=O)[nH]c(N)nc32)OC1COP(=O)(O)OP(=O)(O)OP(=O)(O)O
InChIInChI=1S/C39H50N7O17P3S2/c1-23(41)26-11-3-5-13-28(26)38(50)61-30-20-33(60-31(30)22-59-65(54,55)63-66(56,57)62-64(51,52)53)46-21-25(34-35(46)44-39(42)45-36(34)48)10-9-17-43-32(47)15-7-8-18-58-37(49)29-14-6-4-12-27(29)24(2)68-67-19-16-40/h3-6,11-14,21,23-24,30-31,33H,7-8,15-20,22,40-41H2,1-2H3,(H,43,47)(H,54,55)(H,56,57)(H2,51,52,53)(H3,42,44,45,48)/t23?,24?,30-,31?,33-/m1/s1
InChIKeyQCLVXHIUFDZFKX-KNJUJCDHSA-N
MW1045.92 g/mol
LogP4.08
Rot. Bonds23

About [(3R,5R)-5-[2-amino-5-[3-[5-[2-[1-(2-aminoethyldisulfanyl)ethyl]benzoyl]oxypentanoylamino]prop-1-ynyl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] 2-(1-aminoethyl)benzoate

[(3R,5R)-5-[2-amino-5-[3-[5-[2-[1-(2-aminoethyldisulfanyl)ethyl]benzoyl]oxypentanoylamino]prop-1-ynyl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] 2-(1-aminoethyl)benzoate (PubChem CID 174339145) has the molecular formula C39H50N7O17P3S2 and a molecular weight of 1045.92 g/mol. Its IUPAC name is [(3R,5R)-5-[2-amino-5-[3-[5-[2-[1-(2-aminoethyldisulfanyl)ethyl]benzoyl]oxypentanoylamino]prop-1-ynyl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] 2-(1-aminoethyl)benzoate.

Molecular Properties

Compound Name[(3R,5R)-5-[2-amino-5-[3-[5-[2-[1-(2-aminoethyldisulfanyl)ethyl]benzoyl]oxypentanoylamino]prop-1-ynyl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] 2-(1-aminoethyl)benzoate
PubChem CID174339145
Molecular FormulaC39H50N7O17P3S2
Molecular Weight1045.92 g/mol
Exact Mass1045.19
IUPAC Name[(3R,5R)-5-[2-amino-5-[3-[5-[2-[1-(2-aminoethyldisulfanyl)ethyl]benzoyl]oxypentanoylamino]prop-1-ynyl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] 2-(1-aminoethyl)benzoate
SMILESCC(N)c1ccccc1C(=O)O[C@@H]1C[C@H](n2cc(C#CCNC(=O)CCCCOC(=O)c3ccccc3C(C)SSCCN)c3c(=O)[nH]c(N)nc32)OC1COP(=O)(O)OP(=O)(O)OP(=O)(O)O
InChIInChI=1S/C39H50N7O17P3S2/c1-23(41)26-11-3-5-13-28(26)38(50)61-30-20-33(60-31(30)22-59-65(54,55)63-66(56,57)62-64(51,52)53)46-21-25(34-35(46)44-39(42)45-36(34)48)10-9-17-43-32(47)15-7-8-18-58-37(49)29-14-6-4-12-27(29)24(2)68-67-19-16-40/h3-6,11-14,21,23-24,30-31,33H,7-8,15-20,22,40-41H2,1-2H3,(H,43,47)(H,54,55)(H,56,57)(H2,51,52,53)(H3,42,44,45,48)/t23?,24?,30-,31?,33-/m1/s1
InChIKeyQCLVXHIUFDZFKX-KNJUJCDHSA-N
XLogP4.08
TPSA379.49 Ų
H-Bond Donors9
H-Bond Acceptors20
Rotatable Bonds23
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001045.92
LogP ≤ 54.08
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze [(3R,5R)-5-[2-amino-5-[3-[5-[2-[1-(2-aminoethyldisulfanyl)ethyl]benzoyl]oxypentanoylamino]prop-1-ynyl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] 2-(1-aminoethyl)benzoate with MolForge

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Related Compounds

[(3R,5R)-5-[5-[3-[5-[2-[1-(2-aminoethyldisulfanyl)ethyl]benzoyl]oxypentanoylamino]prop-1-ynyl]-2,4-dioxopyrimidin-1-yl]-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] 2-(1-aminoethyl)benzoate
CID 174339084
[5-[3-[4-amino-7-[(2R,4R)-4-[2-(1-aminoethyl)benzoyl]oxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylamino]-5-oxopentyl] 5-[2-[2-(2-aminoethoxy)ethoxy]acetyl]oxy-2-[1-(methyldisulfanyl)ethyl]benzoate
CID 174339537
[5-[3-[1-[(2R,5R)-4-[2-(1-azidoethyl)benzoyl]oxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynylamino]-5-oxopentyl] 5-[[2-[2-(2-aminoethoxy)ethoxy]acetyl]amino]-2-[1-(methyldisulfanyl)ethyl]benzoate
CID 174339381
[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] 2-[1-(2-methylpropyldisulfanyl)ethyl]benzoate
CID 170936997
[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] 2-[1-(propan-2-yldisulfanyl)ethyl]benzoate
CID 170936881
[(3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] 2-[1-(methyldisulfanyl)ethyl]benzoate
CID 174194908
[(2R,5R)-5-[5-(3-aminoprop-1-ynyl)-2,4-dioxopyrimidin-1-yl]-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] 2-[1-(methyldisulfanyl)ethyl]benzoate
CID 170937039
2-[(1E,3E,5Z)-5-[1-[6-[2-[[5-[3-[2-amino-7-[(2R,5R)-4-[2-(1-azidoethyl)benzoyl]oxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylamino]-5-oxopentoxy]methyldisulfanyl]ethylamino]-6-oxohexyl]-3,3-dimethylindol-2-ylidene]penta-1,3-dienyl]-1,3,3-trimethylindol-1-ium-5-sulfonic acid
CID 170937014
[[(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
[[(2R,3R,5R)-5-[2-amino-5-(3-aminoprop-1-ynyl)-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]-3-[(1R)-1-(methyldisulfanyl)ethoxy]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 155631206
[[(2R,5R)-5-[2-amino-5-(3-aminoprop-1-ynyl)-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]-3-[(methyldisulfanyl)methoxy]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 137213364
[[(3R,5R)-5-[2-amino-5-[3-[[2-(7-amino-4-methyl-2-oxochromen-3-yl)acetyl]amino]prop-1-ynyl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 137133089

Frequently Asked Questions

What is the IUPAC name of [(3R,5R)-5-[2-amino-5-[3-[5-[2-[1-(2-aminoethyldisulfanyl)ethyl]benzoyl]oxypentanoylamino]prop-1-ynyl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] 2-(1-aminoethyl)benzoate?
The IUPAC name of [(3R,5R)-5-[2-amino-5-[3-[5-[2-[1-(2-aminoethyldisulfanyl)ethyl]benzoyl]oxypentanoylamino]prop-1-ynyl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] 2-(1-aminoethyl)benzoate (CID 174339145) is [(3R,5R)-5-[2-amino-5-[3-[5-[2-[1-(2-aminoethyldisulfanyl)ethyl]benzoyl]oxypentanoylamino]prop-1-ynyl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] 2-(1-aminoethyl)benzoate.
What is the SMILES notation for [(3R,5R)-5-[2-amino-5-[3-[5-[2-[1-(2-aminoethyldisulfanyl)ethyl]benzoyl]oxypentanoylamino]prop-1-ynyl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] 2-(1-aminoethyl)benzoate?
The canonical SMILES for [(3R,5R)-5-[2-amino-5-[3-[5-[2-[1-(2-aminoethyldisulfanyl)ethyl]benzoyl]oxypentanoylamino]prop-1-ynyl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] 2-(1-aminoethyl)benzoate is CC(N)c1ccccc1C(=O)O[C@@H]1C[C@H](n2cc(C#CCNC(=O)CCCCOC(=O)c3ccccc3C(C)SSCCN)c3c(=O)[nH]c(N)nc32)OC1COP(=O)(O)OP(=O)(O)OP(=O)(O)O.
What is the InChIKey of [(3R,5R)-5-[2-amino-5-[3-[5-[2-[1-(2-aminoethyldisulfanyl)ethyl]benzoyl]oxypentanoylamino]prop-1-ynyl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] 2-(1-aminoethyl)benzoate?
The InChIKey is QCLVXHIUFDZFKX-KNJUJCDHSA-N. The full InChI is InChI=1S/C39H50N7O17P3S2/c1-23(41)26-11-3-5-13-28(26)38(50)61-30-20-33(60-31(30)22-59-65(54,55)63-66(56,57)62-64(51,52)53)46-21-25(34-35(46)44-39(42)45-36(34)48)10-9-17-43-32(47)15-7-8-18-58-37(49)29-14-6-4-12-27(29)24(2)68-67-19-16-40/h3-6,11-14,21,23-24,30-31,33H,7-8,15-20,22,40-41H2,1-2H3,(H,43,47)(H,54,55)(H,56,57)(H2,51,52,53)(H3,42,44,45,48)/t23?,24?,30-,31?,33-/m1/s1.
What are the key properties of [(3R,5R)-5-[2-amino-5-[3-[5-[2-[1-(2-aminoethyldisulfanyl)ethyl]benzoyl]oxypentanoylamino]prop-1-ynyl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] 2-(1-aminoethyl)benzoate?
[(3R,5R)-5-[2-amino-5-[3-[5-[2-[1-(2-aminoethyldisulfanyl)ethyl]benzoyl]oxypentanoylamino]prop-1-ynyl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] 2-(1-aminoethyl)benzoate has a molecular weight of 1045.92 g/mol, XLogP of 4.08, 23 rotatable bonds, 9 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5R)-5-[2-amino-5-[3-[5-[2-[1-(2-aminoethyldisulfanyl)ethyl]benzoyl]oxypentanoylamino]prop-1-ynyl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] 2-(1-aminoethyl)benzoate is sourced from PubChem (CID 174339145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).