[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)-3-[[(1S,3R,6S,11S,16S,18S,21S,23S,26S,28R,31S,33R,37S,38R,40R,42R,44R,46R,49S)-25-(ethylsulfanylmethyl)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-5,15,20,30,35-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-10-yl]methylsulfanyl]-2-(2-methylbutan-2-ylamino)propanoyl]amino]propanoate

C67H108F2N5O45PS2 — CID 90396373

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)-3-[[(1S,3R,6S,11S,16S,18S,21S,23S,26S,28R,31S,33R,37S,38R,40R,42R,44R,46R,49S)-25-(ethylsulfanylmethyl)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-5,15,20,30,35-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-10-yl]methylsulfanyl]-2-(2-methylbutan-2-ylamino)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)-3-[[(1S,3R,6S,11S,16S,18S,21S,23S,26S,28R,31S,33R,37S,38R,40R,42R,44R,46R,49S)-25-(ethylsulfanylmethyl)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-5,15,20,30,35-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-10-yl]methylsulfanyl]-2-(2-methylbutan-2-ylamino)propanoyl]amino]propanoate (PubChem CID 90396373) has the molecular formula C67H108F2N5O45PS2 and a molecular weight of 1836.70 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)-3-[[(1S,3R,6S,11S,16S,18S,21S,23S,26S,28R,31S,33R,37S,38R,40R,42R,44R,46R,49S)-25-(ethylsulfanylmethyl)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-5,15,20,30,35-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-10-yl]methylsulfanyl]-2-(2-methylbutan-2-ylamino)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)-3-[[(1S,3R,6S,11S,16S,18S,21S,23S,26S,28R,31S,33R,37S,38R,40R,42R,44R,46R,49S)-25-(ethylsulfanylmethyl)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-5,15,20,30,35-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-10-yl]methylsulfanyl]-2-(2-methylbutan-2-ylamino)propanoyl]amino]propanoate
• PubChem CID: 90396373
• Molecular Formula: C67H108F2N5O45PS2
• Molecular Weight: 1836.70 g/mol
• Exact Mass: 1835.55
• 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)-3-[[(1S,3R,6S,11S,16S,18S,21S,23S,26S,28R,31S,33R,37S,38R,40R,42R,44R,46R,49S)-25-(ethylsulfanylmethyl)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-5,15,20,30,35-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-10-yl]methylsulfanyl]-2-(2-methylbutan-2-ylamino)propanoyl]amino]propanoate
• SMILES: CCSCC1O[C@@H]2O[C@@H]3C(CO)O[C@@H](O[C@@H]4C(CO)OC(O[C@@H]5C(CSC[C@@H](NC(C)(C)CC)C(=O)NCCC(=O)OCC(=O)OCOP(=O)(O)OC[C@H]6O[C@@H](n7ccc(N)nc7=O)C(F)(F)[C@@H]6O)OC(O[C@@H]6C(CO)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@@H](O)C7O)[C@@H](O)C6O)C(O)[C@H]5O)C(O)[C@H]4O)C(O)[C@H]3O
• InChI: InChI=1S/C67H108F2N5O45PS2/c1-5-66(3,4)73-22(56(97)71-9-7-32(80)101-17-33(81)102-21-104-120(99,100)103-16-28-55(96)67(68,69)64(112-28)74-10-8-31(70)72-65(74)98)18-122-20-30-54-40(88)47(95)63(111-30)117-52-27(15-79)107-58(43(91)36(52)84)113-48-23(11-75)105-57(41(89)34(48)82)114-49-24(12-76)108-60(44(92)37(49)85)118-53-29(19-121-6-2)110-62(46(94)39(53)87)116-51-26(14-78)106-59(42(90)35(51)83)115-50-25(13-77)109-61(119-54)45(93)38(50)86/h8,10,22-30,34-55,57-64,73,75-79,82-96H,5-7,9,11-21H2,1-4H3,(H,71,97)(H,99,100)(H2,70,72,98)/t22-,23?,24?,25?,26?,27?,28-,29?,30?,34?,35-,36?,37-,38-,39-,40-,41+,42?,43+,44?,45?,46?,47?,48-,49-,50-,51-,52-,53-,54-,55-,57-,58-,59+,60-,61?,62-,63?,64-/m1/s1
• InChIKey: QISCIVAPWQHUKM-WBIXQIGNSA-N
• XLogP: -13.17
• TPSA: 753.45 Ų
• H-Bond Donors: 24
• H-Bond Acceptors: 50
• Rotatable Bonds: 28
• Heavy Atoms: 122
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1836.70
LogP ≤ 5	-13.17
H-Bond Donors ≤ 5	24
H-Bond Acceptors ≤ 10	50

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)-3-[[(1S,3R,6S,11S,16S,18S,21S,23S,26S,28R,31S,33R,37S,38R,40R,42R,44R,46R,49S)-25-(ethylsulfanylmethyl)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-5,15,20,30,35-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-10-yl]methylsulfanyl]-2-(2-methylbutan-2-ylamino)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)-3-[[(1S,3R,6S,11S,16S,18S,21S,23S,26S,28R,31S,33R,37S,38R,40R,42R,44R,46R,49S)-25-(ethylsulfanylmethyl)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-5,15,20,30,35-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-10-yl]methylsulfanyl]-2-(2-methylbutan-2-ylamino)propanoyl]amino]propanoate (CID 90396373) 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)-3-[[(1S,3R,6S,11S,16S,18S,21S,23S,26S,28R,31S,33R,37S,38R,40R,42R,44R,46R,49S)-25-(ethylsulfanylmethyl)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-5,15,20,30,35-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-10-yl]methylsulfanyl]-2-(2-methylbutan-2-ylamino)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)-3-[[(1S,3R,6S,11S,16S,18S,21S,23S,26S,28R,31S,33R,37S,38R,40R,42R,44R,46R,49S)-25-(ethylsulfanylmethyl)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-5,15,20,30,35-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-10-yl]methylsulfanyl]-2-(2-methylbutan-2-ylamino)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)-3-[[(1S,3R,6S,11S,16S,18S,21S,23S,26S,28R,31S,33R,37S,38R,40R,42R,44R,46R,49S)-25-(ethylsulfanylmethyl)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-5,15,20,30,35-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-10-yl]methylsulfanyl]-2-(2-methylbutan-2-ylamino)propanoyl]amino]propanoate is CCSCC1O[C@@H]2O[C@@H]3C(CO)O[C@@H](O[C@@H]4C(CO)OC(O[C@@H]5C(CSC[C@@H](NC(C)(C)CC)C(=O)NCCC(=O)OCC(=O)OCOP(=O)(O)OC[C@H]6O[C@@H](n7ccc(N)nc7=O)C(F)(F)[C@@H]6O)OC(O[C@@H]6C(CO)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@@H](O)C7O)[C@@H](O)C6O)C(O)[C@H]5O)C(O)[C@H]4O)C(O)[C@H]3O.

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)-3-[[(1S,3R,6S,11S,16S,18S,21S,23S,26S,28R,31S,33R,37S,38R,40R,42R,44R,46R,49S)-25-(ethylsulfanylmethyl)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-5,15,20,30,35-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-10-yl]methylsulfanyl]-2-(2-methylbutan-2-ylamino)propanoyl]amino]propanoate?

The InChIKey is QISCIVAPWQHUKM-WBIXQIGNSA-N. The full InChI is InChI=1S/C67H108F2N5O45PS2/c1-5-66(3,4)73-22(56(97)71-9-7-32(80)101-17-33(81)102-21-104-120(99,100)103-16-28-55(96)67(68,69)64(112-28)74-10-8-31(70)72-65(74)98)18-122-20-30-54-40(88)47(95)63(111-30)117-52-27(15-79)107-58(43(91)36(52)84)113-48-23(11-75)105-57(41(89)34(48)82)114-49-24(12-76)108-60(44(92)37(49)85)118-53-29(19-121-6-2)110-62(46(94)39(53)87)116-51-26(14-78)106-59(42(90)35(51)83)115-50-25(13-77)109-61(119-54)45(93)38(50)86/h8,10,22-30,34-55,57-64,73,75-79,82-96H,5-7,9,11-21H2,1-4H3,(H,71,97)(H,99,100)(H2,70,72,98)/t22-,23?,24?,25?,26?,27?,28-,29?,30?,34?,35-,36?,37-,38-,39-,40-,41+,42?,43+,44?,45?,46?,47?,48-,49-,50-,51-,52-,53-,54-,55-,57-,58-,59+,60-,61?,62-,63?,64-/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)-3-[[(1S,3R,6S,11S,16S,18S,21S,23S,26S,28R,31S,33R,37S,38R,40R,42R,44R,46R,49S)-25-(ethylsulfanylmethyl)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-5,15,20,30,35-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-10-yl]methylsulfanyl]-2-(2-methylbutan-2-ylamino)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)-3-[[(1S,3R,6S,11S,16S,18S,21S,23S,26S,28R,31S,33R,37S,38R,40R,42R,44R,46R,49S)-25-(ethylsulfanylmethyl)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-5,15,20,30,35-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-10-yl]methylsulfanyl]-2-(2-methylbutan-2-ylamino)propanoyl]amino]propanoate has a molecular weight of 1836.70 g/mol, XLogP of -13.17, 28 rotatable bonds, 24 hydrogen bond donors, and 50 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)-3-[[(1S,3R,6S,11S,16S,18S,21S,23S,26S,28R,31S,33R,37S,38R,40R,42R,44R,46R,49S)-25-(ethylsulfanylmethyl)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-5,15,20,30,35-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-10-yl]methylsulfanyl]-2-(2-methylbutan-2-ylamino)propanoyl]amino]propanoate is sourced from PubChem (CID 90396373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).