[2-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxymethoxy]-2-oxoethyl] 3-[[(2S)-2-(methylamino)-3-[[(1S,3R,6S,8R,11S,13S,16S,18S,21S,23R,26R,28S,31S,33R,36R,38R,40R,42R,44R,46R,48R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-5,15,20,30,35-pentakis(hydroxymethyl)-25-methyl-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-10-yl]methylsulfanyl]propanoyl]amino]propanoate

C61H96F2N5O45PS — CID 88864851

About [2-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxymethoxy]-2-oxoethyl] 3-[[(2S)-2-(methylamino)-3-[[(1S,3R,6S,8R,11S,13S,16S,18S,21S,23R,26R,28S,31S,33R,36R,38R,40R,42R,44R,46R,48R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-5,15,20,30,35-pentakis(hydroxymethyl)-25-methyl-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-10-yl]methylsulfanyl]propanoyl]amino]propanoate

[2-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxymethoxy]-2-oxoethyl] 3-[[(2S)-2-(methylamino)-3-[[(1S,3R,6S,8R,11S,13S,16S,18S,21S,23R,26R,28S,31S,33R,36R,38R,40R,42R,44R,46R,48R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-5,15,20,30,35-pentakis(hydroxymethyl)-25-methyl-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-10-yl]methylsulfanyl]propanoyl]amino]propanoate (PubChem CID 88864851) has the molecular formula C61H96F2N5O45PS and a molecular weight of 1720.47 g/mol. Its IUPAC name is [2-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxymethoxy]-2-oxoethyl] 3-[[(2S)-2-(methylamino)-3-[[(1S,3R,6S,8R,11S,13S,16S,18S,21S,23R,26R,28S,31S,33R,36R,38R,40R,42R,44R,46R,48R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-5,15,20,30,35-pentakis(hydroxymethyl)-25-methyl-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-10-yl]methylsulfanyl]propanoyl]amino]propanoate.

Molecular Properties

• Compound Name: [2-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxymethoxy]-2-oxoethyl] 3-[[(2S)-2-(methylamino)-3-[[(1S,3R,6S,8R,11S,13S,16S,18S,21S,23R,26R,28S,31S,33R,36R,38R,40R,42R,44R,46R,48R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-5,15,20,30,35-pentakis(hydroxymethyl)-25-methyl-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-10-yl]methylsulfanyl]propanoyl]amino]propanoate
• PubChem CID: 88864851
• Molecular Formula: C61H96F2N5O45PS
• Molecular Weight: 1720.47 g/mol
• Exact Mass: 1719.48
• IUPAC Name: [2-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxymethoxy]-2-oxoethyl] 3-[[(2S)-2-(methylamino)-3-[[(1S,3R,6S,8R,11S,13S,16S,18S,21S,23R,26R,28S,31S,33R,36R,38R,40R,42R,44R,46R,48R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-5,15,20,30,35-pentakis(hydroxymethyl)-25-methyl-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-10-yl]methylsulfanyl]propanoyl]amino]propanoate
• 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(C)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)NCCC(=O)OCC(=O)OCOP(=O)(O)OC[C@H]1O[C@@H](n2ccc(N)nc2=O)C(F)(F)[C@@H]1O
• InChI: InChI=1S/C61H96F2N5O45PS/c1-17-43-29(76)36(83)52(99-17)108-44-19(7-69)101-54(38(85)31(44)78)111-47-22(10-72)104-57(41(88)34(47)81)113-49-25(15-115-14-18(65-2)51(91)66-5-3-27(74)95-13-28(75)96-16-98-114(93,94)97-12-24-50(90)61(62,63)59(106-24)68-6-4-26(64)67-60(68)92)105-58(42(89)35(49)82)112-48-23(11-73)103-56(40(87)33(48)80)110-46-21(9-71)102-55(39(86)32(46)79)109-45-20(8-70)100-53(107-43)37(84)30(45)77/h4,6,17-25,29-50,52-59,65,69-73,76-90H,3,5,7-16H2,1-2H3,(H,66,91)(H,93,94)(H2,64,67,92)/t17?,18-,19?,20?,21?,22?,23?,24-,25?,29-,30-,31-,32-,33-,34-,35-,36?,37?,38?,39?,40?,41?,42?,43+,44-,45-,46-,47-,48-,49-,50-,52-,53+,54+,55-,56-,57+,58+,59-/m1/s1
• InChIKey: KSUKKUCIFATJRB-ABWCPDTOSA-N
• XLogP: -15.46
• TPSA: 753.45 Ų
• H-Bond Donors: 24
• H-Bond Acceptors: 49
• Rotatable Bonds: 23
• Heavy Atoms: 115
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1720.47
LogP ≤ 5	-15.46
H-Bond Donors ≤ 5	24
H-Bond Acceptors ≤ 10	49

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxymethoxy]-2-oxoethyl] 3-[[(2S)-2-(methylamino)-3-[[(1S,3R,6S,8R,11S,13S,16S,18S,21S,23R,26R,28S,31S,33R,36R,38R,40R,42R,44R,46R,48R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-5,15,20,30,35-pentakis(hydroxymethyl)-25-methyl-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-10-yl]methylsulfanyl]propanoyl]amino]propanoate?

The IUPAC name of [2-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxymethoxy]-2-oxoethyl] 3-[[(2S)-2-(methylamino)-3-[[(1S,3R,6S,8R,11S,13S,16S,18S,21S,23R,26R,28S,31S,33R,36R,38R,40R,42R,44R,46R,48R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-5,15,20,30,35-pentakis(hydroxymethyl)-25-methyl-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-10-yl]methylsulfanyl]propanoyl]amino]propanoate (CID 88864851) is [2-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxymethoxy]-2-oxoethyl] 3-[[(2S)-2-(methylamino)-3-[[(1S,3R,6S,8R,11S,13S,16S,18S,21S,23R,26R,28S,31S,33R,36R,38R,40R,42R,44R,46R,48R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-5,15,20,30,35-pentakis(hydroxymethyl)-25-methyl-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-10-yl]methylsulfanyl]propanoyl]amino]propanoate.

What is the SMILES notation for [2-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxymethoxy]-2-oxoethyl] 3-[[(2S)-2-(methylamino)-3-[[(1S,3R,6S,8R,11S,13S,16S,18S,21S,23R,26R,28S,31S,33R,36R,38R,40R,42R,44R,46R,48R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-5,15,20,30,35-pentakis(hydroxymethyl)-25-methyl-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-10-yl]methylsulfanyl]propanoyl]amino]propanoate?

The canonical SMILES for [2-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxymethoxy]-2-oxoethyl] 3-[[(2S)-2-(methylamino)-3-[[(1S,3R,6S,8R,11S,13S,16S,18S,21S,23R,26R,28S,31S,33R,36R,38R,40R,42R,44R,46R,48R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-5,15,20,30,35-pentakis(hydroxymethyl)-25-methyl-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-10-yl]methylsulfanyl]propanoyl]amino]propanoate 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(C)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)NCCC(=O)OCC(=O)OCOP(=O)(O)OC[C@H]1O[C@@H](n2ccc(N)nc2=O)C(F)(F)[C@@H]1O.

What is the InChIKey of [2-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxymethoxy]-2-oxoethyl] 3-[[(2S)-2-(methylamino)-3-[[(1S,3R,6S,8R,11S,13S,16S,18S,21S,23R,26R,28S,31S,33R,36R,38R,40R,42R,44R,46R,48R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-5,15,20,30,35-pentakis(hydroxymethyl)-25-methyl-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-10-yl]methylsulfanyl]propanoyl]amino]propanoate?

The InChIKey is KSUKKUCIFATJRB-ABWCPDTOSA-N. The full InChI is InChI=1S/C61H96F2N5O45PS/c1-17-43-29(76)36(83)52(99-17)108-44-19(7-69)101-54(38(85)31(44)78)111-47-22(10-72)104-57(41(88)34(47)81)113-49-25(15-115-14-18(65-2)51(91)66-5-3-27(74)95-13-28(75)96-16-98-114(93,94)97-12-24-50(90)61(62,63)59(106-24)68-6-4-26(64)67-60(68)92)105-58(42(89)35(49)82)112-48-23(11-73)103-56(40(87)33(48)80)110-46-21(9-71)102-55(39(86)32(46)79)109-45-20(8-70)100-53(107-43)37(84)30(45)77/h4,6,17-25,29-50,52-59,65,69-73,76-90H,3,5,7-16H2,1-2H3,(H,66,91)(H,93,94)(H2,64,67,92)/t17?,18-,19?,20?,21?,22?,23?,24-,25?,29-,30-,31-,32-,33-,34-,35-,36?,37?,38?,39?,40?,41?,42?,43+,44-,45-,46-,47-,48-,49-,50-,52-,53+,54+,55-,56-,57+,58+,59-/m1/s1.

What are the key properties of [2-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxymethoxy]-2-oxoethyl] 3-[[(2S)-2-(methylamino)-3-[[(1S,3R,6S,8R,11S,13S,16S,18S,21S,23R,26R,28S,31S,33R,36R,38R,40R,42R,44R,46R,48R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-5,15,20,30,35-pentakis(hydroxymethyl)-25-methyl-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-10-yl]methylsulfanyl]propanoyl]amino]propanoate?

[2-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxymethoxy]-2-oxoethyl] 3-[[(2S)-2-(methylamino)-3-[[(1S,3R,6S,8R,11S,13S,16S,18S,21S,23R,26R,28S,31S,33R,36R,38R,40R,42R,44R,46R,48R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-5,15,20,30,35-pentakis(hydroxymethyl)-25-methyl-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-10-yl]methylsulfanyl]propanoyl]amino]propanoate has a molecular weight of 1720.47 g/mol, XLogP of -15.46, 23 rotatable bonds, 24 hydrogen bond donors, and 49 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxymethoxy]-2-oxoethyl] 3-[[(2S)-2-(methylamino)-3-[[(1S,3R,6S,8R,11S,13S,16S,18S,21S,23R,26R,28S,31S,33R,36R,38R,40R,42R,44R,46R,48R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-5,15,20,30,35-pentakis(hydroxymethyl)-25-methyl-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-10-yl]methylsulfanyl]propanoyl]amino]propanoate is sourced from PubChem (CID 88864851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).