(5-fluoro-2,4-dioxopyrimidin-1-yl)methyl 6-[[2-[[(1S,3S,6S,8R,11S,13R,16S,18R,21S,23R,26S,28S,31S,33S,36R,38R,40R,42R,44R,46R,48R)-25-[[(2S)-3-[[6-[(5-fluoro-2,4-dioxopyrimidin-1-yl)methoxy]-6-oxohexyl]amino]-2-(methylamino)-3-oxopropyl]sulfanylmethyl]-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,30,35-pentakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methylsulfanylmethyl]-4-oxo-5-[2-(2-oxopropoxy)ethoxy]pentanoyl]amino]hexanoate

C79H121F2N7O47S2 — CID 158860586

About (5-fluoro-2,4-dioxopyrimidin-1-yl)methyl 6-[[2-[[(1S,3S,6S,8R,11S,13R,16S,18R,21S,23R,26S,28S,31S,33S,36R,38R,40R,42R,44R,46R,48R)-25-[[(2S)-3-[[6-[(5-fluoro-2,4-dioxopyrimidin-1-yl)methoxy]-6-oxohexyl]amino]-2-(methylamino)-3-oxopropyl]sulfanylmethyl]-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,30,35-pentakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methylsulfanylmethyl]-4-oxo-5-[2-(2-oxopropoxy)ethoxy]pentanoyl]amino]hexanoate

(5-fluoro-2,4-dioxopyrimidin-1-yl)methyl 6-[[2-[[(1S,3S,6S,8R,11S,13R,16S,18R,21S,23R,26S,28S,31S,33S,36R,38R,40R,42R,44R,46R,48R)-25-[[(2S)-3-[[6-[(5-fluoro-2,4-dioxopyrimidin-1-yl)methoxy]-6-oxohexyl]amino]-2-(methylamino)-3-oxopropyl]sulfanylmethyl]-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,30,35-pentakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methylsulfanylmethyl]-4-oxo-5-[2-(2-oxopropoxy)ethoxy]pentanoyl]amino]hexanoate (PubChem CID 158860586) has the molecular formula C79H121F2N7O47S2 and a molecular weight of 2022.97 g/mol. Its IUPAC name is (5-fluoro-2,4-dioxopyrimidin-1-yl)methyl 6-[[2-[[(1S,3S,6S,8R,11S,13R,16S,18R,21S,23R,26S,28S,31S,33S,36R,38R,40R,42R,44R,46R,48R)-25-[[(2S)-3-[[6-[(5-fluoro-2,4-dioxopyrimidin-1-yl)methoxy]-6-oxohexyl]amino]-2-(methylamino)-3-oxopropyl]sulfanylmethyl]-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,30,35-pentakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methylsulfanylmethyl]-4-oxo-5-[2-(2-oxopropoxy)ethoxy]pentanoyl]amino]hexanoate.

Molecular Properties

• Compound Name: (5-fluoro-2,4-dioxopyrimidin-1-yl)methyl 6-[[2-[[(1S,3S,6S,8R,11S,13R,16S,18R,21S,23R,26S,28S,31S,33S,36R,38R,40R,42R,44R,46R,48R)-25-[[(2S)-3-[[6-[(5-fluoro-2,4-dioxopyrimidin-1-yl)methoxy]-6-oxohexyl]amino]-2-(methylamino)-3-oxopropyl]sulfanylmethyl]-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,30,35-pentakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methylsulfanylmethyl]-4-oxo-5-[2-(2-oxopropoxy)ethoxy]pentanoyl]amino]hexanoate
• PubChem CID: 158860586
• Molecular Formula: C79H121F2N7O47S2
• Molecular Weight: 2022.97 g/mol
• Exact Mass: 2021.67
• IUPAC Name: (5-fluoro-2,4-dioxopyrimidin-1-yl)methyl 6-[[2-[[(1S,3S,6S,8R,11S,13R,16S,18R,21S,23R,26S,28S,31S,33S,36R,38R,40R,42R,44R,46R,48R)-25-[[(2S)-3-[[6-[(5-fluoro-2,4-dioxopyrimidin-1-yl)methoxy]-6-oxohexyl]amino]-2-(methylamino)-3-oxopropyl]sulfanylmethyl]-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,30,35-pentakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methylsulfanylmethyl]-4-oxo-5-[2-(2-oxopropoxy)ethoxy]pentanoyl]amino]hexanoate
• SMILES: CN[C@H](CSCC1O[C@H]2O[C@@H]3C(CO)O[C@H](O[C@@H]4C(CO)O[C@H](O[C@@H]5C(CO)O[C@H](O[C@@H]6C(CSCC(CC(=O)COCCOCC(C)=O)C(=O)NCCCCCC(=O)OCn7cc(F)c(=O)[nH]c7=O)O[C@H](O[C@@H]7C(CO)O[C@@H](O[C@@H]8C(CO)O[C@@H](O[C@H]1[C@H](O)C2O)C(O)[C@H]8O)C(O)[C@H]7O)C(O)[C@H]6O)C(O)[C@H]5O)C(O)[C@H]4O)C(O)[C@H]3O)C(=O)NCCCCCC(=O)OCn1cc(F)c(=O)[nH]c1=O
• InChI: InChI=1S/C79H121F2N7O47S2/c1-31(94)23-118-13-14-119-24-33(95)15-32(67(112)83-11-7-3-5-9-44(96)120-29-87-16-34(80)68(113)85-78(87)116)25-136-27-42-65-51(103)58(110)76(127-42)132-63-40(21-92)123-73(54(106)47(63)99)131-62-39(20-91)126-75(57(109)50(62)102)135-66-43(28-137-26-36(82-2)70(115)84-12-8-4-6-10-45(97)121-30-88-17-35(81)69(114)86-79(88)117)128-77(59(111)52(66)104)133-64-41(22-93)124-72(55(107)48(64)100)129-60-37(18-89)122-71(53(105)46(60)98)130-61-38(19-90)125-74(134-65)56(108)49(61)101/h16-17,32,36-43,46-66,71-77,82,89-93,98-111H,3-15,18-30H2,1-2H3,(H,83,112)(H,84,115)(H,85,113,116)(H,86,114,117)/t32?,36-,37?,38?,39?,40?,41?,42?,43?,46-,47-,48-,49-,50-,51-,52-,53?,54?,55?,56?,57?,58?,59?,60-,61-,62-,63-,64-,65-,66-,71-,72-,73+,74-,75+,76-,77+/m1/s1
• InChIKey: FNBDWXNCKRVSTN-GARQKUMZSA-N
• XLogP: -14.23
• TPSA: 798.74 Ų
• H-Bond Donors: 24
• H-Bond Acceptors: 52
• Rotatable Bonds: 41
• Heavy Atoms: 137
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2022.97
LogP ≤ 5	-14.23
H-Bond Donors ≤ 5	24
H-Bond Acceptors ≤ 10	52

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5-fluoro-2,4-dioxopyrimidin-1-yl)methyl 6-[[2-[[(1S,3S,6S,8R,11S,13R,16S,18R,21S,23R,26S,28S,31S,33S,36R,38R,40R,42R,44R,46R,48R)-25-[[(2S)-3-[[6-[(5-fluoro-2,4-dioxopyrimidin-1-yl)methoxy]-6-oxohexyl]amino]-2-(methylamino)-3-oxopropyl]sulfanylmethyl]-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,30,35-pentakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methylsulfanylmethyl]-4-oxo-5-[2-(2-oxopropoxy)ethoxy]pentanoyl]amino]hexanoate?

The IUPAC name of (5-fluoro-2,4-dioxopyrimidin-1-yl)methyl 6-[[2-[[(1S,3S,6S,8R,11S,13R,16S,18R,21S,23R,26S,28S,31S,33S,36R,38R,40R,42R,44R,46R,48R)-25-[[(2S)-3-[[6-[(5-fluoro-2,4-dioxopyrimidin-1-yl)methoxy]-6-oxohexyl]amino]-2-(methylamino)-3-oxopropyl]sulfanylmethyl]-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,30,35-pentakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methylsulfanylmethyl]-4-oxo-5-[2-(2-oxopropoxy)ethoxy]pentanoyl]amino]hexanoate (CID 158860586) is (5-fluoro-2,4-dioxopyrimidin-1-yl)methyl 6-[[2-[[(1S,3S,6S,8R,11S,13R,16S,18R,21S,23R,26S,28S,31S,33S,36R,38R,40R,42R,44R,46R,48R)-25-[[(2S)-3-[[6-[(5-fluoro-2,4-dioxopyrimidin-1-yl)methoxy]-6-oxohexyl]amino]-2-(methylamino)-3-oxopropyl]sulfanylmethyl]-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,30,35-pentakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methylsulfanylmethyl]-4-oxo-5-[2-(2-oxopropoxy)ethoxy]pentanoyl]amino]hexanoate.

What is the SMILES notation for (5-fluoro-2,4-dioxopyrimidin-1-yl)methyl 6-[[2-[[(1S,3S,6S,8R,11S,13R,16S,18R,21S,23R,26S,28S,31S,33S,36R,38R,40R,42R,44R,46R,48R)-25-[[(2S)-3-[[6-[(5-fluoro-2,4-dioxopyrimidin-1-yl)methoxy]-6-oxohexyl]amino]-2-(methylamino)-3-oxopropyl]sulfanylmethyl]-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,30,35-pentakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methylsulfanylmethyl]-4-oxo-5-[2-(2-oxopropoxy)ethoxy]pentanoyl]amino]hexanoate?

The canonical SMILES for (5-fluoro-2,4-dioxopyrimidin-1-yl)methyl 6-[[2-[[(1S,3S,6S,8R,11S,13R,16S,18R,21S,23R,26S,28S,31S,33S,36R,38R,40R,42R,44R,46R,48R)-25-[[(2S)-3-[[6-[(5-fluoro-2,4-dioxopyrimidin-1-yl)methoxy]-6-oxohexyl]amino]-2-(methylamino)-3-oxopropyl]sulfanylmethyl]-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,30,35-pentakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methylsulfanylmethyl]-4-oxo-5-[2-(2-oxopropoxy)ethoxy]pentanoyl]amino]hexanoate is CN[C@H](CSCC1O[C@H]2O[C@@H]3C(CO)O[C@H](O[C@@H]4C(CO)O[C@H](O[C@@H]5C(CO)O[C@H](O[C@@H]6C(CSCC(CC(=O)COCCOCC(C)=O)C(=O)NCCCCCC(=O)OCn7cc(F)c(=O)[nH]c7=O)O[C@H](O[C@@H]7C(CO)O[C@@H](O[C@@H]8C(CO)O[C@@H](O[C@H]1[C@H](O)C2O)C(O)[C@H]8O)C(O)[C@H]7O)C(O)[C@H]6O)C(O)[C@H]5O)C(O)[C@H]4O)C(O)[C@H]3O)C(=O)NCCCCCC(=O)OCn1cc(F)c(=O)[nH]c1=O.

What is the InChIKey of (5-fluoro-2,4-dioxopyrimidin-1-yl)methyl 6-[[2-[[(1S,3S,6S,8R,11S,13R,16S,18R,21S,23R,26S,28S,31S,33S,36R,38R,40R,42R,44R,46R,48R)-25-[[(2S)-3-[[6-[(5-fluoro-2,4-dioxopyrimidin-1-yl)methoxy]-6-oxohexyl]amino]-2-(methylamino)-3-oxopropyl]sulfanylmethyl]-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,30,35-pentakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methylsulfanylmethyl]-4-oxo-5-[2-(2-oxopropoxy)ethoxy]pentanoyl]amino]hexanoate?

The InChIKey is FNBDWXNCKRVSTN-GARQKUMZSA-N. The full InChI is InChI=1S/C79H121F2N7O47S2/c1-31(94)23-118-13-14-119-24-33(95)15-32(67(112)83-11-7-3-5-9-44(96)120-29-87-16-34(80)68(113)85-78(87)116)25-136-27-42-65-51(103)58(110)76(127-42)132-63-40(21-92)123-73(54(106)47(63)99)131-62-39(20-91)126-75(57(109)50(62)102)135-66-43(28-137-26-36(82-2)70(115)84-12-8-4-6-10-45(97)121-30-88-17-35(81)69(114)86-79(88)117)128-77(59(111)52(66)104)133-64-41(22-93)124-72(55(107)48(64)100)129-60-37(18-89)122-71(53(105)46(60)98)130-61-38(19-90)125-74(134-65)56(108)49(61)101/h16-17,32,36-43,46-66,71-77,82,89-93,98-111H,3-15,18-30H2,1-2H3,(H,83,112)(H,84,115)(H,85,113,116)(H,86,114,117)/t32?,36-,37?,38?,39?,40?,41?,42?,43?,46-,47-,48-,49-,50-,51-,52-,53?,54?,55?,56?,57?,58?,59?,60-,61-,62-,63-,64-,65-,66-,71-,72-,73+,74-,75+,76-,77+/m1/s1.

What are the key properties of (5-fluoro-2,4-dioxopyrimidin-1-yl)methyl 6-[[2-[[(1S,3S,6S,8R,11S,13R,16S,18R,21S,23R,26S,28S,31S,33S,36R,38R,40R,42R,44R,46R,48R)-25-[[(2S)-3-[[6-[(5-fluoro-2,4-dioxopyrimidin-1-yl)methoxy]-6-oxohexyl]amino]-2-(methylamino)-3-oxopropyl]sulfanylmethyl]-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,30,35-pentakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methylsulfanylmethyl]-4-oxo-5-[2-(2-oxopropoxy)ethoxy]pentanoyl]amino]hexanoate?

(5-fluoro-2,4-dioxopyrimidin-1-yl)methyl 6-[[2-[[(1S,3S,6S,8R,11S,13R,16S,18R,21S,23R,26S,28S,31S,33S,36R,38R,40R,42R,44R,46R,48R)-25-[[(2S)-3-[[6-[(5-fluoro-2,4-dioxopyrimidin-1-yl)methoxy]-6-oxohexyl]amino]-2-(methylamino)-3-oxopropyl]sulfanylmethyl]-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,30,35-pentakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methylsulfanylmethyl]-4-oxo-5-[2-(2-oxopropoxy)ethoxy]pentanoyl]amino]hexanoate has a molecular weight of 2022.97 g/mol, XLogP of -14.23, 41 rotatable bonds, 24 hydrogen bond donors, and 52 hydrogen bond acceptors.

Where does this data come from?

All data for (5-fluoro-2,4-dioxopyrimidin-1-yl)methyl 6-[[2-[[(1S,3S,6S,8R,11S,13R,16S,18R,21S,23R,26S,28S,31S,33S,36R,38R,40R,42R,44R,46R,48R)-25-[[(2S)-3-[[6-[(5-fluoro-2,4-dioxopyrimidin-1-yl)methoxy]-6-oxohexyl]amino]-2-(methylamino)-3-oxopropyl]sulfanylmethyl]-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,30,35-pentakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methylsulfanylmethyl]-4-oxo-5-[2-(2-oxopropoxy)ethoxy]pentanoyl]amino]hexanoate is sourced from PubChem (CID 158860586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).