benzyl [(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-[(E)-7-(henicosa-1,3,5,7,9,11,13,15,17,19-decaynylcarbamoylamino)hept-2-enyl]-3-[hydroxy(methoxy)phosphinothioyl]oxyoxolan-2-yl]methyl carbonate

C47H37N4O10PS — CID 174092076

IUPACbenzyl [(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-[(E)-7-(henicosa-1,3,5,7,9,11,13,15,17,19-decaynylcarbamoylamino)hept-2-enyl]-3-[hydroxy(methoxy)phosphinothioyl]oxyoxolan-2-yl]methyl carbonate
SMILESCC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CNC(=O)NCCCC/C=C/C[C@H]1C(OP(O)(=S)OC)[C@@H](COC(=O)OCc2ccccc2)O[C@H]1n1ccc(=O)[nH]c1=O
InChIInChI=1S/C47H37N4O10PS/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-28-34-48-45(53)49-35-29-23-20-21-27-32-40-43(61-62(56,63)57-2)41(60-44(40)51-36-33-42(52)50-46(51)54)38-59-47(55)58-37-39-30-25-24-26-31-39/h21,24-27,30-31,33,36,40-41,43-44H,20,23,29,32,35,37-38H2,1-2H3,(H,56,63)(H2,48,49,53)(H,50,52,54)/b27-21+/t40-,41+,43?,44+,62?/m0/s1
InChIKeyFETXSCCGZUOZKH-NKQDFBOISA-N
MW880.87 g/mol
LogP3.08
Rot. Bonds15

About benzyl [(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-[(E)-7-(henicosa-1,3,5,7,9,11,13,15,17,19-decaynylcarbamoylamino)hept-2-enyl]-3-[hydroxy(methoxy)phosphinothioyl]oxyoxolan-2-yl]methyl carbonate

benzyl [(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-[(E)-7-(henicosa-1,3,5,7,9,11,13,15,17,19-decaynylcarbamoylamino)hept-2-enyl]-3-[hydroxy(methoxy)phosphinothioyl]oxyoxolan-2-yl]methyl carbonate (PubChem CID 174092076) has the molecular formula C47H37N4O10PS and a molecular weight of 880.87 g/mol. Its IUPAC name is benzyl [(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-[(E)-7-(henicosa-1,3,5,7,9,11,13,15,17,19-decaynylcarbamoylamino)hept-2-enyl]-3-[hydroxy(methoxy)phosphinothioyl]oxyoxolan-2-yl]methyl carbonate.

Molecular Properties

Compound Namebenzyl [(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-[(E)-7-(henicosa-1,3,5,7,9,11,13,15,17,19-decaynylcarbamoylamino)hept-2-enyl]-3-[hydroxy(methoxy)phosphinothioyl]oxyoxolan-2-yl]methyl carbonate
PubChem CID174092076
Molecular FormulaC47H37N4O10PS
Molecular Weight880.87 g/mol
Exact Mass880.20
IUPAC Namebenzyl [(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-[(E)-7-(henicosa-1,3,5,7,9,11,13,15,17,19-decaynylcarbamoylamino)hept-2-enyl]-3-[hydroxy(methoxy)phosphinothioyl]oxyoxolan-2-yl]methyl carbonate
SMILESCC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CNC(=O)NCCCC/C=C/C[C@H]1C(OP(O)(=S)OC)[C@@H](COC(=O)OCc2ccccc2)O[C@H]1n1ccc(=O)[nH]c1=O
InChIInChI=1S/C47H37N4O10PS/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-28-34-48-45(53)49-35-29-23-20-21-27-32-40-43(61-62(56,63)57-2)41(60-44(40)51-36-33-42(52)50-46(51)54)38-59-47(55)58-37-39-30-25-24-26-31-39/h21,24-27,30-31,33,36,40-41,43-44H,20,23,29,32,35,37-38H2,1-2H3,(H,56,63)(H2,48,49,53)(H,50,52,54)/b27-21+/t40-,41+,43?,44+,62?/m0/s1
InChIKeyFETXSCCGZUOZKH-NKQDFBOISA-N
XLogP3.08
TPSA179.44 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500880.87
LogP ≤ 53.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze benzyl [(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-[(E)-7-(henicosa-1,3,5,7,9,11,13,15,17,19-decaynylcarbamoylamino)hept-2-enyl]-3-[hydroxy(methoxy)phosphinothioyl]oxyoxolan-2-yl]methyl carbonate with MolForge

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Related Compounds

benzyl [(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-[(E)-7-(docosa-2,4,6,8,10,12,14,16,18,20-decaynethioylamino)hept-2-enyl]-3-[hydroxy(methoxy)phosphinothioyl]oxyoxolan-2-yl]methyl carbonate
CID 174092095
benzyl [(2R,3R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-[hydroxy(methoxy)phosphinothioyl]oxy-4-[(E)-7-(methylcarbamoylamino)hept-2-enyl]oxolan-2-yl]methyl carbonate
CID 174092067
CID 174092026
CID 174092026
1-[7-[(2R,3S,5R)-2-(2,4-dioxopyrimidin-1-yl)-4-[hydroxy(methoxy)phosphinothioyl]oxy-5-(methoxymethyl)oxolan-3-yl]heptyl]-3-henicosa-1,3,5,7,9,11,13,15,17,19-decaynylthiourea
CID 169008078
N-[(2R,3R,4R,5R,6R)-2-[4-[[(E)-7-[(2R,3S,5R)-2-(2,4-dioxopyrimidin-1-yl)-4-[hydroxy(methoxy)phosphinothioyl]oxy-5-(methoxymethyl)oxolan-3-yl]hept-5-enyl]carbamoylamino]butoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 174092152
benzyl [(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-[3-(hexadecanethioylamino)propyl]-3-[hydroxy(methoxy)phosphoryl]oxyoxolan-2-yl]methyl carbonate
CID 174092077
[(2S,4S,5R)-4-[(E)-7-[4-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutylcarbamothioylamino]hept-2-enyl]-5-(2,4-dioxopyrimidin-1-yl)-2-(phenylmethoxycarbonyloxymethyl)oxolan-3-yl]methyl-methoxyphosphinic acid
CID 174092231
1-[(2R,4R,5R)-3-(3-aminopropyl)-4-[hydroxy(methoxy)phosphinothioyl]oxy-5-(methoxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 174091955
N-[(E)-7-[(2R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-(2,4-dioxopyrimidin-1-yl)-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxyoxolan-3-yl]hept-5-enyl]docosa-2,4,6,8,10,12,14,16,18,20-decaynamide
CID 169008161
CID 174092195
CID 174092195
[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propyl]-2-(methoxymethyl)oxolan-3-yl] methyl hydrogen phosphate
CID 174091956
[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(2,4-dioxo(213C,1,3-15N2)pyrimidin-1-yl)oxolan-2-yl]methyl benzoate
CID 171042582

Frequently Asked Questions

What is the IUPAC name of benzyl [(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-[(E)-7-(henicosa-1,3,5,7,9,11,13,15,17,19-decaynylcarbamoylamino)hept-2-enyl]-3-[hydroxy(methoxy)phosphinothioyl]oxyoxolan-2-yl]methyl carbonate?
The IUPAC name of benzyl [(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-[(E)-7-(henicosa-1,3,5,7,9,11,13,15,17,19-decaynylcarbamoylamino)hept-2-enyl]-3-[hydroxy(methoxy)phosphinothioyl]oxyoxolan-2-yl]methyl carbonate (CID 174092076) is benzyl [(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-[(E)-7-(henicosa-1,3,5,7,9,11,13,15,17,19-decaynylcarbamoylamino)hept-2-enyl]-3-[hydroxy(methoxy)phosphinothioyl]oxyoxolan-2-yl]methyl carbonate.
What is the SMILES notation for benzyl [(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-[(E)-7-(henicosa-1,3,5,7,9,11,13,15,17,19-decaynylcarbamoylamino)hept-2-enyl]-3-[hydroxy(methoxy)phosphinothioyl]oxyoxolan-2-yl]methyl carbonate?
The canonical SMILES for benzyl [(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-[(E)-7-(henicosa-1,3,5,7,9,11,13,15,17,19-decaynylcarbamoylamino)hept-2-enyl]-3-[hydroxy(methoxy)phosphinothioyl]oxyoxolan-2-yl]methyl carbonate is CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CNC(=O)NCCCC/C=C/C[C@H]1C(OP(O)(=S)OC)[C@@H](COC(=O)OCc2ccccc2)O[C@H]1n1ccc(=O)[nH]c1=O.
What is the InChIKey of benzyl [(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-[(E)-7-(henicosa-1,3,5,7,9,11,13,15,17,19-decaynylcarbamoylamino)hept-2-enyl]-3-[hydroxy(methoxy)phosphinothioyl]oxyoxolan-2-yl]methyl carbonate?
The InChIKey is FETXSCCGZUOZKH-NKQDFBOISA-N. The full InChI is InChI=1S/C47H37N4O10PS/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-28-34-48-45(53)49-35-29-23-20-21-27-32-40-43(61-62(56,63)57-2)41(60-44(40)51-36-33-42(52)50-46(51)54)38-59-47(55)58-37-39-30-25-24-26-31-39/h21,24-27,30-31,33,36,40-41,43-44H,20,23,29,32,35,37-38H2,1-2H3,(H,56,63)(H2,48,49,53)(H,50,52,54)/b27-21+/t40-,41+,43?,44+,62?/m0/s1.
What are the key properties of benzyl [(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-[(E)-7-(henicosa-1,3,5,7,9,11,13,15,17,19-decaynylcarbamoylamino)hept-2-enyl]-3-[hydroxy(methoxy)phosphinothioyl]oxyoxolan-2-yl]methyl carbonate?
benzyl [(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-[(E)-7-(henicosa-1,3,5,7,9,11,13,15,17,19-decaynylcarbamoylamino)hept-2-enyl]-3-[hydroxy(methoxy)phosphinothioyl]oxyoxolan-2-yl]methyl carbonate has a molecular weight of 880.87 g/mol, XLogP of 3.08, 15 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl [(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-[(E)-7-(henicosa-1,3,5,7,9,11,13,15,17,19-decaynylcarbamoylamino)hept-2-enyl]-3-[hydroxy(methoxy)phosphinothioyl]oxyoxolan-2-yl]methyl carbonate is sourced from PubChem (CID 174092076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).