benzyl [(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-[3-(hexadecanethioylamino)propyl]-3-[hydroxy(methoxy)phosphoryl]oxyoxolan-2-yl]methyl carbonate

C37H58N3O10PS — CID 174092077

IUPACbenzyl [(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-[3-(hexadecanethioylamino)propyl]-3-[hydroxy(methoxy)phosphoryl]oxyoxolan-2-yl]methyl carbonate
SMILESCCCCCCCCCCCCCCCC(=S)NCCC[C@H]1C(OP(=O)(O)OC)[C@@H](COC(=O)OCc2ccccc2)O[C@H]1n1ccc(=O)[nH]c1=O
InChIInChI=1S/C37H58N3O10PS/c1-3-4-5-6-7-8-9-10-11-12-13-14-18-23-33(52)38-25-19-22-30-34(50-51(44,45)46-2)31(49-35(30)40-26-24-32(41)39-36(40)42)28-48-37(43)47-27-29-20-16-15-17-21-29/h15-17,20-21,24,26,30-31,34-35H,3-14,18-19,22-23,25,27-28H2,1-2H3,(H,38,52)(H,44,45)(H,39,41,42)/t30-,31+,34?,35+/m0/s1
InChIKeyXOOGATWBMKJMBL-HGWUGITASA-N
MW767.92 g/mol
LogP7.71
Rot. Bonds26

About benzyl [(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-[3-(hexadecanethioylamino)propyl]-3-[hydroxy(methoxy)phosphoryl]oxyoxolan-2-yl]methyl carbonate

benzyl [(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-[3-(hexadecanethioylamino)propyl]-3-[hydroxy(methoxy)phosphoryl]oxyoxolan-2-yl]methyl carbonate (PubChem CID 174092077) has the molecular formula C37H58N3O10PS and a molecular weight of 767.92 g/mol. Its IUPAC name is benzyl [(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-[3-(hexadecanethioylamino)propyl]-3-[hydroxy(methoxy)phosphoryl]oxyoxolan-2-yl]methyl carbonate.

Molecular Properties

Compound Namebenzyl [(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-[3-(hexadecanethioylamino)propyl]-3-[hydroxy(methoxy)phosphoryl]oxyoxolan-2-yl]methyl carbonate
PubChem CID174092077
Molecular FormulaC37H58N3O10PS
Molecular Weight767.92 g/mol
Exact Mass767.36
IUPAC Namebenzyl [(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-[3-(hexadecanethioylamino)propyl]-3-[hydroxy(methoxy)phosphoryl]oxyoxolan-2-yl]methyl carbonate
SMILESCCCCCCCCCCCCCCCC(=S)NCCC[C@H]1C(OP(=O)(O)OC)[C@@H](COC(=O)OCc2ccccc2)O[C@H]1n1ccc(=O)[nH]c1=O
InChIInChI=1S/C37H58N3O10PS/c1-3-4-5-6-7-8-9-10-11-12-13-14-18-23-33(52)38-25-19-22-30-34(50-51(44,45)46-2)31(49-35(30)40-26-24-32(41)39-36(40)42)28-48-37(43)47-27-29-20-16-15-17-21-29/h15-17,20-21,24,26,30-31,34-35H,3-14,18-19,22-23,25,27-28H2,1-2H3,(H,38,52)(H,44,45)(H,39,41,42)/t30-,31+,34?,35+/m0/s1
InChIKeyXOOGATWBMKJMBL-HGWUGITASA-N
XLogP7.71
TPSA167.41 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds26
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500767.92
LogP ≤ 57.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

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
[(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
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,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
CID 174092184
CID 174092184
benzyl [(1R,2S,4S)-4-(hexadecanethioylamino)-2-[hydroxy(methoxy)phosphoryl]oxy-3-methoxycyclopentyl]methyl carbonate
CID 174088361
1-[(2R,4R,5R)-3-(3-aminopropyl)-4-[hydroxy(methoxy)phosphinothioyl]oxy-5-(methoxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 174091955
[(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-[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
[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-di(hexanoyloxy)oxolan-2-yl]methyl hexanoate
CID 101181117
[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dodecanoate
CID 25171496
[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hexadecanoate
CID 11179160

Frequently Asked Questions

What is the IUPAC name of benzyl [(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-[3-(hexadecanethioylamino)propyl]-3-[hydroxy(methoxy)phosphoryl]oxyoxolan-2-yl]methyl carbonate?
The IUPAC name of 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) is benzyl [(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-[3-(hexadecanethioylamino)propyl]-3-[hydroxy(methoxy)phosphoryl]oxyoxolan-2-yl]methyl carbonate.
What is the SMILES notation for benzyl [(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-[3-(hexadecanethioylamino)propyl]-3-[hydroxy(methoxy)phosphoryl]oxyoxolan-2-yl]methyl carbonate?
The canonical SMILES for benzyl [(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-[3-(hexadecanethioylamino)propyl]-3-[hydroxy(methoxy)phosphoryl]oxyoxolan-2-yl]methyl carbonate is CCCCCCCCCCCCCCCC(=S)NCCC[C@H]1C(OP(=O)(O)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-[3-(hexadecanethioylamino)propyl]-3-[hydroxy(methoxy)phosphoryl]oxyoxolan-2-yl]methyl carbonate?
The InChIKey is XOOGATWBMKJMBL-HGWUGITASA-N. The full InChI is InChI=1S/C37H58N3O10PS/c1-3-4-5-6-7-8-9-10-11-12-13-14-18-23-33(52)38-25-19-22-30-34(50-51(44,45)46-2)31(49-35(30)40-26-24-32(41)39-36(40)42)28-48-37(43)47-27-29-20-16-15-17-21-29/h15-17,20-21,24,26,30-31,34-35H,3-14,18-19,22-23,25,27-28H2,1-2H3,(H,38,52)(H,44,45)(H,39,41,42)/t30-,31+,34?,35+/m0/s1.
What are the key properties of benzyl [(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-[3-(hexadecanethioylamino)propyl]-3-[hydroxy(methoxy)phosphoryl]oxyoxolan-2-yl]methyl carbonate?
benzyl [(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-[3-(hexadecanethioylamino)propyl]-3-[hydroxy(methoxy)phosphoryl]oxyoxolan-2-yl]methyl carbonate has a molecular weight of 767.92 g/mol, XLogP of 7.71, 26 rotatable bonds, 3 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-[3-(hexadecanethioylamino)propyl]-3-[hydroxy(methoxy)phosphoryl]oxyoxolan-2-yl]methyl carbonate is sourced from PubChem (CID 174092077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).