[2-[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy]-2-oxoethyl] 3-[[(2S)-2-[[(1S,3S,6S,8R,11S,13R,16S,18R,21S,23R,26S,28S,31S,33R,36R,40R,42R,44R,46R,48R)-25-[[(2S)-3-[[3-[2-[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy]-2-oxoethoxy]-3-oxopropyl]amino]-2-(methylamino)-3-oxopropyl]sulfanylmethyl]-36,37,39,40,41,42,43,44,45,46,47,48,49-tridecahydroxy-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-6-[2-(3-oxobutoxy)ethoxy]hexanoyl]amino]propanoate

C87H129F4N9O52S2 — CID 160588861

About [2-[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy]-2-oxoethyl] 3-[[(2S)-2-[[(1S,3S,6S,8R,11S,13R,16S,18R,21S,23R,26S,28S,31S,33R,36R,40R,42R,44R,46R,48R)-25-[[(2S)-3-[[3-[2-[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy]-2-oxoethoxy]-3-oxopropyl]amino]-2-(methylamino)-3-oxopropyl]sulfanylmethyl]-36,37,39,40,41,42,43,44,45,46,47,48,49-tridecahydroxy-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-6-[2-(3-oxobutoxy)ethoxy]hexanoyl]amino]propanoate

[2-[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy]-2-oxoethyl] 3-[[(2S)-2-[[(1S,3S,6S,8R,11S,13R,16S,18R,21S,23R,26S,28S,31S,33R,36R,40R,42R,44R,46R,48R)-25-[[(2S)-3-[[3-[2-[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy]-2-oxoethoxy]-3-oxopropyl]amino]-2-(methylamino)-3-oxopropyl]sulfanylmethyl]-36,37,39,40,41,42,43,44,45,46,47,48,49-tridecahydroxy-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-6-[2-(3-oxobutoxy)ethoxy]hexanoyl]amino]propanoate (PubChem CID 160588861) has the molecular formula C87H129F4N9O52S2 and a molecular weight of 2273.13 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]-2-oxoethyl] 3-[[(2S)-2-[[(1S,3S,6S,8R,11S,13R,16S,18R,21S,23R,26S,28S,31S,33R,36R,40R,42R,44R,46R,48R)-25-[[(2S)-3-[[3-[2-[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy]-2-oxoethoxy]-3-oxopropyl]amino]-2-(methylamino)-3-oxopropyl]sulfanylmethyl]-36,37,39,40,41,42,43,44,45,46,47,48,49-tridecahydroxy-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-6-[2-(3-oxobutoxy)ethoxy]hexanoyl]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]-2-oxoethyl] 3-[[(2S)-2-[[(1S,3S,6S,8R,11S,13R,16S,18R,21S,23R,26S,28S,31S,33R,36R,40R,42R,44R,46R,48R)-25-[[(2S)-3-[[3-[2-[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy]-2-oxoethoxy]-3-oxopropyl]amino]-2-(methylamino)-3-oxopropyl]sulfanylmethyl]-36,37,39,40,41,42,43,44,45,46,47,48,49-tridecahydroxy-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-6-[2-(3-oxobutoxy)ethoxy]hexanoyl]amino]propanoate
• PubChem CID: 160588861
• Molecular Formula: C87H129F4N9O52S2
• Molecular Weight: 2273.13 g/mol
• Exact Mass: 2271.71
• IUPAC Name: [2-[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy]-2-oxoethyl] 3-[[(2S)-2-[[(1S,3S,6S,8R,11S,13R,16S,18R,21S,23R,26S,28S,31S,33R,36R,40R,42R,44R,46R,48R)-25-[[(2S)-3-[[3-[2-[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy]-2-oxoethoxy]-3-oxopropyl]amino]-2-(methylamino)-3-oxopropyl]sulfanylmethyl]-36,37,39,40,41,42,43,44,45,46,47,48,49-tridecahydroxy-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-6-[2-(3-oxobutoxy)ethoxy]hexanoyl]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(CSC[C@@H](CC(=O)CCOCCOCCC(C)=O)C(=O)NCCC(=O)OCC(=O)OC[C@H]7O[C@@H](n8ccc(N)nc8=O)C(F)(F)[C@@H]7O)O[C@H](O[C@@H]7C(CO)O[C@@H](O[C@H]8CC(O)[C@@H](OC8CO)O[C@H]1[C@H](O)C2O)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)OC[C@H]1O[C@@H](n2ccc(N)nc2=O)C(F)(F)[C@@H]1O
• InChI: InChI=1S/C87H129F4N9O52S2/c1-32(106)7-13-131-15-16-132-14-8-34(107)17-33(73(127)95-9-3-49(109)135-26-51(111)133-24-43-71(125)86(88,89)82(145-43)99-11-5-47(92)97-84(99)129)28-153-30-45-70-58(118)64(124)81(143-45)150-65-39(20-102)139-76(59(119)53(65)113)137-37-18-36(108)75(138-38(37)19-101)147-69-46(31-154-29-35(94-2)74(128)96-10-4-50(110)136-27-52(112)134-25-44-72(126)87(90,91)83(146-44)100-12-6-48(93)98-85(100)130)144-80(63(123)57(69)117)151-68-42(23-105)141-78(61(121)55(68)115)148-66-40(21-103)140-77(60(120)54(66)114)149-67-41(22-104)142-79(152-70)62(122)56(67)116/h5-6,11-12,33,35-46,53-72,75-83,94,101-105,108,113-126H,3-4,7-10,13-31H2,1-2H3,(H,95,127)(H,96,128)(H2,92,97,129)(H2,93,98,130)/t33-,35-,36?,37+,38?,39?,40?,41?,42?,43-,44-,45?,46?,53-,54-,55-,56-,57-,58-,59?,60?,61?,62?,63?,64?,65-,66-,67-,68-,69-,70-,71-,72-,75+,76-,77-,78-,79-,80+,81-,82-,83-/m1/s1
• InChIKey: RCTBHENFZPEDLL-MHHMLYDQSA-N
• XLogP: -15.50
• TPSA: 902.13 Ų
• H-Bond Donors: 25
• H-Bond Acceptors: 61
• Rotatable Bonds: 43
• Heavy Atoms: 154
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2273.13
LogP ≤ 5	-15.50
H-Bond Donors ≤ 5	25
H-Bond Acceptors ≤ 10	61

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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]-2-oxoethyl] 3-[[(2S)-2-[[(1S,3S,6S,8R,11S,13R,16S,18R,21S,23R,26S,28S,31S,33R,36R,40R,42R,44R,46R,48R)-25-[[(2S)-3-[[3-[2-[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy]-2-oxoethoxy]-3-oxopropyl]amino]-2-(methylamino)-3-oxopropyl]sulfanylmethyl]-36,37,39,40,41,42,43,44,45,46,47,48,49-tridecahydroxy-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-6-[2-(3-oxobutoxy)ethoxy]hexanoyl]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]-2-oxoethyl] 3-[[(2S)-2-[[(1S,3S,6S,8R,11S,13R,16S,18R,21S,23R,26S,28S,31S,33R,36R,40R,42R,44R,46R,48R)-25-[[(2S)-3-[[3-[2-[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy]-2-oxoethoxy]-3-oxopropyl]amino]-2-(methylamino)-3-oxopropyl]sulfanylmethyl]-36,37,39,40,41,42,43,44,45,46,47,48,49-tridecahydroxy-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-6-[2-(3-oxobutoxy)ethoxy]hexanoyl]amino]propanoate (CID 160588861) is [2-[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy]-2-oxoethyl] 3-[[(2S)-2-[[(1S,3S,6S,8R,11S,13R,16S,18R,21S,23R,26S,28S,31S,33R,36R,40R,42R,44R,46R,48R)-25-[[(2S)-3-[[3-[2-[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy]-2-oxoethoxy]-3-oxopropyl]amino]-2-(methylamino)-3-oxopropyl]sulfanylmethyl]-36,37,39,40,41,42,43,44,45,46,47,48,49-tridecahydroxy-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-6-[2-(3-oxobutoxy)ethoxy]hexanoyl]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]-2-oxoethyl] 3-[[(2S)-2-[[(1S,3S,6S,8R,11S,13R,16S,18R,21S,23R,26S,28S,31S,33R,36R,40R,42R,44R,46R,48R)-25-[[(2S)-3-[[3-[2-[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy]-2-oxoethoxy]-3-oxopropyl]amino]-2-(methylamino)-3-oxopropyl]sulfanylmethyl]-36,37,39,40,41,42,43,44,45,46,47,48,49-tridecahydroxy-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-6-[2-(3-oxobutoxy)ethoxy]hexanoyl]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]-2-oxoethyl] 3-[[(2S)-2-[[(1S,3S,6S,8R,11S,13R,16S,18R,21S,23R,26S,28S,31S,33R,36R,40R,42R,44R,46R,48R)-25-[[(2S)-3-[[3-[2-[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy]-2-oxoethoxy]-3-oxopropyl]amino]-2-(methylamino)-3-oxopropyl]sulfanylmethyl]-36,37,39,40,41,42,43,44,45,46,47,48,49-tridecahydroxy-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-6-[2-(3-oxobutoxy)ethoxy]hexanoyl]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(CSC[C@@H](CC(=O)CCOCCOCCC(C)=O)C(=O)NCCC(=O)OCC(=O)OC[C@H]7O[C@@H](n8ccc(N)nc8=O)C(F)(F)[C@@H]7O)O[C@H](O[C@@H]7C(CO)O[C@@H](O[C@H]8CC(O)[C@@H](OC8CO)O[C@H]1[C@H](O)C2O)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)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]-2-oxoethyl] 3-[[(2S)-2-[[(1S,3S,6S,8R,11S,13R,16S,18R,21S,23R,26S,28S,31S,33R,36R,40R,42R,44R,46R,48R)-25-[[(2S)-3-[[3-[2-[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy]-2-oxoethoxy]-3-oxopropyl]amino]-2-(methylamino)-3-oxopropyl]sulfanylmethyl]-36,37,39,40,41,42,43,44,45,46,47,48,49-tridecahydroxy-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-6-[2-(3-oxobutoxy)ethoxy]hexanoyl]amino]propanoate?

The InChIKey is RCTBHENFZPEDLL-MHHMLYDQSA-N. The full InChI is InChI=1S/C87H129F4N9O52S2/c1-32(106)7-13-131-15-16-132-14-8-34(107)17-33(73(127)95-9-3-49(109)135-26-51(111)133-24-43-71(125)86(88,89)82(145-43)99-11-5-47(92)97-84(99)129)28-153-30-45-70-58(118)64(124)81(143-45)150-65-39(20-102)139-76(59(119)53(65)113)137-37-18-36(108)75(138-38(37)19-101)147-69-46(31-154-29-35(94-2)74(128)96-10-4-50(110)136-27-52(112)134-25-44-72(126)87(90,91)83(146-44)100-12-6-48(93)98-85(100)130)144-80(63(123)57(69)117)151-68-42(23-105)141-78(61(121)55(68)115)148-66-40(21-103)140-77(60(120)54(66)114)149-67-41(22-104)142-79(152-70)62(122)56(67)116/h5-6,11-12,33,35-46,53-72,75-83,94,101-105,108,113-126H,3-4,7-10,13-31H2,1-2H3,(H,95,127)(H,96,128)(H2,92,97,129)(H2,93,98,130)/t33-,35-,36?,37+,38?,39?,40?,41?,42?,43-,44-,45?,46?,53-,54-,55-,56-,57-,58-,59?,60?,61?,62?,63?,64?,65-,66-,67-,68-,69-,70-,71-,72-,75+,76-,77-,78-,79-,80+,81-,82-,83-/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]-2-oxoethyl] 3-[[(2S)-2-[[(1S,3S,6S,8R,11S,13R,16S,18R,21S,23R,26S,28S,31S,33R,36R,40R,42R,44R,46R,48R)-25-[[(2S)-3-[[3-[2-[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy]-2-oxoethoxy]-3-oxopropyl]amino]-2-(methylamino)-3-oxopropyl]sulfanylmethyl]-36,37,39,40,41,42,43,44,45,46,47,48,49-tridecahydroxy-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-6-[2-(3-oxobutoxy)ethoxy]hexanoyl]amino]propanoate?

[2-[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy]-2-oxoethyl] 3-[[(2S)-2-[[(1S,3S,6S,8R,11S,13R,16S,18R,21S,23R,26S,28S,31S,33R,36R,40R,42R,44R,46R,48R)-25-[[(2S)-3-[[3-[2-[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy]-2-oxoethoxy]-3-oxopropyl]amino]-2-(methylamino)-3-oxopropyl]sulfanylmethyl]-36,37,39,40,41,42,43,44,45,46,47,48,49-tridecahydroxy-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-6-[2-(3-oxobutoxy)ethoxy]hexanoyl]amino]propanoate has a molecular weight of 2273.13 g/mol, XLogP of -15.50, 43 rotatable bonds, 25 hydrogen bond donors, and 61 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]-2-oxoethyl] 3-[[(2S)-2-[[(1S,3S,6S,8R,11S,13R,16S,18R,21S,23R,26S,28S,31S,33R,36R,40R,42R,44R,46R,48R)-25-[[(2S)-3-[[3-[2-[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy]-2-oxoethoxy]-3-oxopropyl]amino]-2-(methylamino)-3-oxopropyl]sulfanylmethyl]-36,37,39,40,41,42,43,44,45,46,47,48,49-tridecahydroxy-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-6-[2-(3-oxobutoxy)ethoxy]hexanoyl]amino]propanoate is sourced from PubChem (CID 160588861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).