[(2R,5R)-3-[amino(2-cyanoethoxy)phosphanyl]oxy-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-2-yl]methyl [(2R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[5-[3-[[2-(4-hydroxyphenyl)acetyl]amino]prop-1-ynyl]-2,4-dioxopyrimidin-1-yl]oxolan-3-yl] 2-cyanoethyl phosphate

C61H65N11O17P2 — CID 136641134

IUPAC[(2R,5R)-3-[amino(2-cyanoethoxy)phosphanyl]oxy-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-2-yl]methyl [(2R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[5-[3-[[2-(4-hydroxyphenyl)acetyl]amino]prop-1-ynyl]-2,4-dioxopyrimidin-1-yl]oxolan-3-yl] 2-cyanoethyl phosphate
SMILESCOc1ccc(C(OC[C@H]2O[C@@H](n3cc(C#CCNC(=O)Cc4ccc(O)cc4)c(=O)[nH]c3=O)CC2OP(=O)(OCCC#N)OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(NC(=O)C(C)C)nc43)CC2OP(N)OCCC#N)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C61H65N11O17P2/c1-38(2)56(75)68-59-67-55-54(58(77)69-59)66-37-72(55)53-32-47(88-90(64)83-29-9-26-62)50(87-53)36-85-91(79,84-30-10-27-63)89-48-33-52(71-34-40(57(76)70-60(71)78)11-8-28-65-51(74)31-39-14-20-44(73)21-15-39)86-49(48)35-82-61(41-12-6-5-7-13-41,42-16-22-45(80-3)23-17-42)43-18-24-46(81-4)25-19-43/h5-7,12-25,34,37-38,47-50,52-53,73H,9-10,28-33,35-36,64H2,1-4H3,(H,65,74)(H,70,76,78)(H2,67,68,69,75,77)/t47?,48?,49-,50-,52-,53-,90?,91?/m1/s1
InChIKeyULLKVWJXGHCBGS-NCOBMLNGSA-N
MW1286.20 g/mol
LogP6.22
Rot. Bonds28

About [(2R,5R)-3-[amino(2-cyanoethoxy)phosphanyl]oxy-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-2-yl]methyl [(2R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[5-[3-[[2-(4-hydroxyphenyl)acetyl]amino]prop-1-ynyl]-2,4-dioxopyrimidin-1-yl]oxolan-3-yl] 2-cyanoethyl phosphate

[(2R,5R)-3-[amino(2-cyanoethoxy)phosphanyl]oxy-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-2-yl]methyl [(2R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[5-[3-[[2-(4-hydroxyphenyl)acetyl]amino]prop-1-ynyl]-2,4-dioxopyrimidin-1-yl]oxolan-3-yl] 2-cyanoethyl phosphate (PubChem CID 136641134) has the molecular formula C61H65N11O17P2 and a molecular weight of 1286.20 g/mol. Its IUPAC name is [(2R,5R)-3-[amino(2-cyanoethoxy)phosphanyl]oxy-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-2-yl]methyl [(2R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[5-[3-[[2-(4-hydroxyphenyl)acetyl]amino]prop-1-ynyl]-2,4-dioxopyrimidin-1-yl]oxolan-3-yl] 2-cyanoethyl phosphate.

Molecular Properties

Compound Name[(2R,5R)-3-[amino(2-cyanoethoxy)phosphanyl]oxy-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-2-yl]methyl [(2R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[5-[3-[[2-(4-hydroxyphenyl)acetyl]amino]prop-1-ynyl]-2,4-dioxopyrimidin-1-yl]oxolan-3-yl] 2-cyanoethyl phosphate
PubChem CID136641134
Molecular FormulaC61H65N11O17P2
Molecular Weight1286.20 g/mol
Exact Mass1285.40
IUPAC Name[(2R,5R)-3-[amino(2-cyanoethoxy)phosphanyl]oxy-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-2-yl]methyl [(2R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[5-[3-[[2-(4-hydroxyphenyl)acetyl]amino]prop-1-ynyl]-2,4-dioxopyrimidin-1-yl]oxolan-3-yl] 2-cyanoethyl phosphate
SMILESCOc1ccc(C(OC[C@H]2O[C@@H](n3cc(C#CCNC(=O)Cc4ccc(O)cc4)c(=O)[nH]c3=O)CC2OP(=O)(OCCC#N)OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(NC(=O)C(C)C)nc43)CC2OP(N)OCCC#N)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C61H65N11O17P2/c1-38(2)56(75)68-59-67-55-54(58(77)69-59)66-37-72(55)53-32-47(88-90(64)83-29-9-26-62)50(87-53)36-85-91(79,84-30-10-27-63)89-48-33-52(71-34-40(57(76)70-60(71)78)11-8-28-65-51(74)31-39-14-20-44(73)21-15-39)86-49(48)35-82-61(41-12-6-5-7-13-41,42-16-22-45(80-3)23-17-42)43-18-24-46(81-4)25-19-43/h5-7,12-25,34,37-38,47-50,52-53,73H,9-10,28-33,35-36,64H2,1-4H3,(H,65,74)(H,70,76,78)(H2,67,68,69,75,77)/t47?,48?,49-,50-,52-,53-,90?,91?/m1/s1
InChIKeyULLKVWJXGHCBGS-NCOBMLNGSA-N
XLogP6.22
TPSA379.83 Ų
H-Bond Donors6
H-Bond Acceptors24
Rotatable Bonds28
Heavy Atoms91
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001286.20
LogP ≤ 56.22
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze [(2R,5R)-3-[amino(2-cyanoethoxy)phosphanyl]oxy-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-2-yl]methyl [(2R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[5-[3-[[2-(4-hydroxyphenyl)acetyl]amino]prop-1-ynyl]-2,4-dioxopyrimidin-1-yl]oxolan-3-yl] 2-cyanoethyl phosphate with MolForge

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Related Compounds

N-[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy(methyl)phosphinothioyl]oxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 135451897
[(2R,3S,5R)-3-[[(2R,3S,5R)-5-(2-acetamido-6-oxo-1H-purin-9-yl)-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]methoxy-(2-chlorophenoxy)phosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl [(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] (2-chlorophenyl) phosphate
CID 156628287
N-[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[[(2R,3S,5R)-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxymethoxy]oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 135531425
N-[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-phenoxyacetamide
CID 165366740
N-[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[methyl(phenylsulfanyl)phosphoryl]oxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 136693311
N-[9-[(2R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-(4-propan-2-ylphenoxy)acetamide
CID 172642916
N-[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[methyl(methylselanyl)phosphoryl]oxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 135469233
[(2R,3S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl] [(2R,3S,5R)-3-[[di(propan-2-yl)amino]-methoxyphosphanyl]oxy-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-2-yl]methyl methyl phosphate
CID 135981789
[(2R,3S,5R)-2-[[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-methylphosphoryl]oxymethyl]-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl] acetate
CID 135453782
[(2R,3R,5R)-2-[[[(2R,3R,5R)-5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphoryl]oxymethyl]-5-[5-[3-(4-methylpentanoylamino)prop-1-ynyl]-2,4-dioxopyrimidin-1-yl]oxolan-3-yl] 4-oxopentanoate
CID 59386149
3-[amino-[2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(6-oxo-1H-purin-9-yl)oxolan-3-yl]oxyphosphanyl]oxypropanenitrile
CID 171314881
[(2R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl] acetate
CID 135473076

Frequently Asked Questions

What is the IUPAC name of [(2R,5R)-3-[amino(2-cyanoethoxy)phosphanyl]oxy-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-2-yl]methyl [(2R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[5-[3-[[2-(4-hydroxyphenyl)acetyl]amino]prop-1-ynyl]-2,4-dioxopyrimidin-1-yl]oxolan-3-yl] 2-cyanoethyl phosphate?
The IUPAC name of [(2R,5R)-3-[amino(2-cyanoethoxy)phosphanyl]oxy-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-2-yl]methyl [(2R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[5-[3-[[2-(4-hydroxyphenyl)acetyl]amino]prop-1-ynyl]-2,4-dioxopyrimidin-1-yl]oxolan-3-yl] 2-cyanoethyl phosphate (CID 136641134) is [(2R,5R)-3-[amino(2-cyanoethoxy)phosphanyl]oxy-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-2-yl]methyl [(2R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[5-[3-[[2-(4-hydroxyphenyl)acetyl]amino]prop-1-ynyl]-2,4-dioxopyrimidin-1-yl]oxolan-3-yl] 2-cyanoethyl phosphate.
What is the SMILES notation for [(2R,5R)-3-[amino(2-cyanoethoxy)phosphanyl]oxy-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-2-yl]methyl [(2R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[5-[3-[[2-(4-hydroxyphenyl)acetyl]amino]prop-1-ynyl]-2,4-dioxopyrimidin-1-yl]oxolan-3-yl] 2-cyanoethyl phosphate?
The canonical SMILES for [(2R,5R)-3-[amino(2-cyanoethoxy)phosphanyl]oxy-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-2-yl]methyl [(2R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[5-[3-[[2-(4-hydroxyphenyl)acetyl]amino]prop-1-ynyl]-2,4-dioxopyrimidin-1-yl]oxolan-3-yl] 2-cyanoethyl phosphate is COc1ccc(C(OC[C@H]2O[C@@H](n3cc(C#CCNC(=O)Cc4ccc(O)cc4)c(=O)[nH]c3=O)CC2OP(=O)(OCCC#N)OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(NC(=O)C(C)C)nc43)CC2OP(N)OCCC#N)(c2ccccc2)c2ccc(OC)cc2)cc1.
What is the InChIKey of [(2R,5R)-3-[amino(2-cyanoethoxy)phosphanyl]oxy-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-2-yl]methyl [(2R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[5-[3-[[2-(4-hydroxyphenyl)acetyl]amino]prop-1-ynyl]-2,4-dioxopyrimidin-1-yl]oxolan-3-yl] 2-cyanoethyl phosphate?
The InChIKey is ULLKVWJXGHCBGS-NCOBMLNGSA-N. The full InChI is InChI=1S/C61H65N11O17P2/c1-38(2)56(75)68-59-67-55-54(58(77)69-59)66-37-72(55)53-32-47(88-90(64)83-29-9-26-62)50(87-53)36-85-91(79,84-30-10-27-63)89-48-33-52(71-34-40(57(76)70-60(71)78)11-8-28-65-51(74)31-39-14-20-44(73)21-15-39)86-49(48)35-82-61(41-12-6-5-7-13-41,42-16-22-45(80-3)23-17-42)43-18-24-46(81-4)25-19-43/h5-7,12-25,34,37-38,47-50,52-53,73H,9-10,28-33,35-36,64H2,1-4H3,(H,65,74)(H,70,76,78)(H2,67,68,69,75,77)/t47?,48?,49-,50-,52-,53-,90?,91?/m1/s1.
What are the key properties of [(2R,5R)-3-[amino(2-cyanoethoxy)phosphanyl]oxy-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-2-yl]methyl [(2R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[5-[3-[[2-(4-hydroxyphenyl)acetyl]amino]prop-1-ynyl]-2,4-dioxopyrimidin-1-yl]oxolan-3-yl] 2-cyanoethyl phosphate?
[(2R,5R)-3-[amino(2-cyanoethoxy)phosphanyl]oxy-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-2-yl]methyl [(2R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[5-[3-[[2-(4-hydroxyphenyl)acetyl]amino]prop-1-ynyl]-2,4-dioxopyrimidin-1-yl]oxolan-3-yl] 2-cyanoethyl phosphate has a molecular weight of 1286.20 g/mol, XLogP of 6.22, 28 rotatable bonds, 6 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,5R)-3-[amino(2-cyanoethoxy)phosphanyl]oxy-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-2-yl]methyl [(2R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[5-[3-[[2-(4-hydroxyphenyl)acetyl]amino]prop-1-ynyl]-2,4-dioxopyrimidin-1-yl]oxolan-3-yl] 2-cyanoethyl phosphate is sourced from PubChem (CID 136641134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).