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

C40H35N4O7PS2 — CID 169008078

IUPAC1-[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
SMILESCC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CNC(=S)NCCCCCCC[C@H]1C(OP(O)(=S)OC)[C@@H](COC)O[C@H]1n1ccc(=O)[nH]c1=O
InChIInChI=1S/C40H35N4O7PS2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-26-30-41-39(53)42-31-27-24-21-22-25-28-34-37(51-52(47,54)49-3)35(33-48-2)50-38(34)44-32-29-36(45)43-40(44)46/h29,32,34-35,37-38H,21-22,24-25,27-28,31,33H2,1-3H3,(H,47,54)(H2,41,42,53)(H,43,45,46)/t34-,35+,37?,38+,52?/m0/s1
InChIKeyVXIUJFWWAJLOIQ-YMIJMRMBSA-N
MW778.85 g/mol
LogP1.76
Rot. Bonds14

About 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

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 (PubChem CID 169008078) has the molecular formula C40H35N4O7PS2 and a molecular weight of 778.85 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID169008078
Molecular FormulaC40H35N4O7PS2
Molecular Weight778.85 g/mol
Exact Mass778.17
IUPAC Name1-[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
SMILESCC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CNC(=S)NCCCCCCC[C@H]1C(OP(O)(=S)OC)[C@@H](COC)O[C@H]1n1ccc(=O)[nH]c1=O
InChIInChI=1S/C40H35N4O7PS2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-26-30-41-39(53)42-31-27-24-21-22-25-28-34-37(51-52(47,54)49-3)35(33-48-2)50-38(34)44-32-29-36(45)43-40(44)46/h29,32,34-35,37-38H,21-22,24-25,27-28,31,33H2,1-3H3,(H,47,54)(H2,41,42,53)(H,43,45,46)/t34-,35+,37?,38+,52?/m0/s1
InChIKeyVXIUJFWWAJLOIQ-YMIJMRMBSA-N
XLogP1.76
TPSA136.07 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms54
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500778.85
LogP ≤ 51.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

1-[(2R,4R,5R)-3-(3-aminopropyl)-4-[hydroxy(methoxy)phosphinothioyl]oxy-5-(methoxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 174091955
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
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
[(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,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
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
1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(methoxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 68666642
1-[(2S,5S)-3,4-dihydroxy-5-(methoxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 57303965
1-[(2R,3R,4R,5S)-3-fluoro-4-hydroxy-5-(methoxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 163625739
1-[(2R,4S,5R)-3-hexyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 121487331
[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] 8-(naphthalen-1-ylcarbamothioylamino)octyl hydrogen phosphate
CID 25195047

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CNC(=S)NCCCCCCC[C@H]1C(OP(O)(=S)OC)[C@@H](COC)O[C@H]1n1ccc(=O)[nH]c1=O.
What is the InChIKey of 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?
The InChIKey is VXIUJFWWAJLOIQ-YMIJMRMBSA-N. The full InChI is InChI=1S/C40H35N4O7PS2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-26-30-41-39(53)42-31-27-24-21-22-25-28-34-37(51-52(47,54)49-3)35(33-48-2)50-38(34)44-32-29-36(45)43-40(44)46/h29,32,34-35,37-38H,21-22,24-25,27-28,31,33H2,1-3H3,(H,47,54)(H2,41,42,53)(H,43,45,46)/t34-,35+,37?,38+,52?/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 778.85 g/mol, XLogP of 1.76, 14 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 169008078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).