[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl]oxy-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3-[(2S)-6-[[(2R)-3-(tert-butyldisulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]oxy-4-hydroxyoxolan-2-yl]methoxy]-dihydroxyphosphanium;[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl]oxy-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-dihydroxyphosphanium;cyanomethyl (2S)-6-[[(2R)-3-(tert-butyldisulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-methylhexanoate

C82H132N22O37P4S4+2 — CID 159195213

About [(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl]oxy-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3-[(2S)-6-[[(2R)-3-(tert-butyldisulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]oxy-4-hydroxyoxolan-2-yl]methoxy]-dihydroxyphosphanium;[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl]oxy-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-dihydroxyphosphanium;cyanomethyl (2S)-6-[[(2R)-3-(tert-butyldisulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-methylhexanoate

[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl]oxy-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3-[(2S)-6-[[(2R)-3-(tert-butyldisulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]oxy-4-hydroxyoxolan-2-yl]methoxy]-dihydroxyphosphanium;[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl]oxy-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-dihydroxyphosphanium;cyanomethyl (2S)-6-[[(2R)-3-(tert-butyldisulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-methylhexanoate (PubChem CID 159195213) has the molecular formula C82H132N22O37P4S4+2 and a molecular weight of 2270.24 g/mol. Its IUPAC name is [(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl]oxy-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3-[(2S)-6-[[(2R)-3-(tert-butyldisulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]oxy-4-hydroxyoxolan-2-yl]methoxy]-dihydroxyphosphanium;[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl]oxy-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-dihydroxyphosphanium;cyanomethyl (2S)-6-[[(2R)-3-(tert-butyldisulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-methylhexanoate.

Molecular Properties

• Compound Name: [(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl]oxy-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3-[(2S)-6-[[(2R)-3-(tert-butyldisulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]oxy-4-hydroxyoxolan-2-yl]methoxy]-dihydroxyphosphanium;[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl]oxy-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-dihydroxyphosphanium;cyanomethyl (2S)-6-[[(2R)-3-(tert-butyldisulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-methylhexanoate
• PubChem CID: 159195213
• Molecular Formula: C82H132N22O37P4S4+2
• Molecular Weight: 2270.24 g/mol
• Exact Mass: 2268.69
• IUPAC Name: [(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl]oxy-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3-[(2S)-6-[[(2R)-3-(tert-butyldisulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]oxy-4-hydroxyoxolan-2-yl]methoxy]-dihydroxyphosphanium;[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl]oxy-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-dihydroxyphosphanium;cyanomethyl (2S)-6-[[(2R)-3-(tert-butyldisulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-methylhexanoate
• SMILES: CC(C)(C)OC(=O)N[C@@H](CSSC(C)(C)C)C(=O)NCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)O[C@H]1[C@@H](O)[C@H](n2cnc3c(N)ncnc32)O[C@@H]1CO[P+](O)(O)O[C@H]1C[C@H](n2ccc(N)nc2=O)O[C@@H]1COP(=O)(O)O.C[C@@H](CCCCNC(=O)[C@H](CSSC(C)(C)C)NC(=O)OC(C)(C)C)C(=O)OCC#N.Nc1ccn([C@H]2C[C@H](O[P+](O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](COP(=O)(O)O)O2)c(=O)n1
• InChI: InChI=1S/C42H67N11O19P2S2.C21H37N3O5S2.C19H26N8O13P2/c1-40(2,3)70-38(58)49-22(12-10-11-14-45-34(55)23(19-75-76-42(7,8)9)50-39(59)71-41(4,5)6)36(56)69-31-26(68-35(30(31)54)53-21-48-29-32(44)46-20-47-33(29)53)18-66-74(63,64)72-24-16-28(52-15-13-27(43)51-37(52)57)67-25(24)17-65-73(60,61)62;1-15(18(26)28-13-11-22)10-8-9-12-23-17(25)16(14-30-31-21(5,6)7)24-19(27)29-20(2,3)4;20-11-1-2-26(19(30)25-11)12-3-8(9(38-12)4-36-41(31,32)33)40-42(34,35)37-5-10-14(28)15(29)18(39-10)27-7-24-13-16(21)22-6-23-17(13)27/h13,15,20-26,28,30-31,35,54,63-64H,10-12,14,16-19H2,1-9H3,(H8-,43,44,45,46,47,49,50,51,55,57,58,59,60,61,62);15-16H,8-10,12-14H2,1-7H3,(H,23,25)(H,24,27);1-2,6-10,12,14-15,18,28-29,34-35H,3-5H2,(H5-,20,21,22,23,25,30,31,32,33)/p+2/t22-,23-,24-,25+,26+,28+,30+,31+,35+;15-,16-;8-,9+,10+,12+,14+,15+,18+/m000/s1
• InChIKey: MBPOZRIKNSUCAS-ZRQCVFRMSA-P
• XLogP: 3.51
• TPSA: 859.61 Ų
• H-Bond Donors: 20
• H-Bond Acceptors: 54
• Rotatable Bonds: 45
• Heavy Atoms: 149
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2270.24
LogP ≤ 5	3.51
H-Bond Donors ≤ 5	20
H-Bond Acceptors ≤ 10	54

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl]oxy-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3-[(2S)-6-[[(2R)-3-(tert-butyldisulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]oxy-4-hydroxyoxolan-2-yl]methoxy]-dihydroxyphosphanium;[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl]oxy-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-dihydroxyphosphanium;cyanomethyl (2S)-6-[[(2R)-3-(tert-butyldisulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-methylhexanoate?

The IUPAC name of [(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl]oxy-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3-[(2S)-6-[[(2R)-3-(tert-butyldisulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]oxy-4-hydroxyoxolan-2-yl]methoxy]-dihydroxyphosphanium;[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl]oxy-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-dihydroxyphosphanium;cyanomethyl (2S)-6-[[(2R)-3-(tert-butyldisulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-methylhexanoate (CID 159195213) is [(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl]oxy-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3-[(2S)-6-[[(2R)-3-(tert-butyldisulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]oxy-4-hydroxyoxolan-2-yl]methoxy]-dihydroxyphosphanium;[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl]oxy-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-dihydroxyphosphanium;cyanomethyl (2S)-6-[[(2R)-3-(tert-butyldisulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-methylhexanoate.

What is the SMILES notation for [(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl]oxy-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3-[(2S)-6-[[(2R)-3-(tert-butyldisulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]oxy-4-hydroxyoxolan-2-yl]methoxy]-dihydroxyphosphanium;[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl]oxy-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-dihydroxyphosphanium;cyanomethyl (2S)-6-[[(2R)-3-(tert-butyldisulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-methylhexanoate?

The canonical SMILES for [(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl]oxy-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3-[(2S)-6-[[(2R)-3-(tert-butyldisulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]oxy-4-hydroxyoxolan-2-yl]methoxy]-dihydroxyphosphanium;[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl]oxy-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-dihydroxyphosphanium;cyanomethyl (2S)-6-[[(2R)-3-(tert-butyldisulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-methylhexanoate is CC(C)(C)OC(=O)N[C@@H](CSSC(C)(C)C)C(=O)NCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)O[C@H]1[C@@H](O)[C@H](n2cnc3c(N)ncnc32)O[C@@H]1CO[P+](O)(O)O[C@H]1C[C@H](n2ccc(N)nc2=O)O[C@@H]1COP(=O)(O)O.C[C@@H](CCCCNC(=O)[C@H](CSSC(C)(C)C)NC(=O)OC(C)(C)C)C(=O)OCC#N.Nc1ccn([C@H]2C[C@H](O[P+](O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](COP(=O)(O)O)O2)c(=O)n1.

What is the InChIKey of [(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl]oxy-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3-[(2S)-6-[[(2R)-3-(tert-butyldisulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]oxy-4-hydroxyoxolan-2-yl]methoxy]-dihydroxyphosphanium;[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl]oxy-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-dihydroxyphosphanium;cyanomethyl (2S)-6-[[(2R)-3-(tert-butyldisulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-methylhexanoate?

The InChIKey is MBPOZRIKNSUCAS-ZRQCVFRMSA-P. The full InChI is InChI=1S/C42H67N11O19P2S2.C21H37N3O5S2.C19H26N8O13P2/c1-40(2,3)70-38(58)49-22(12-10-11-14-45-34(55)23(19-75-76-42(7,8)9)50-39(59)71-41(4,5)6)36(56)69-31-26(68-35(30(31)54)53-21-48-29-32(44)46-20-47-33(29)53)18-66-74(63,64)72-24-16-28(52-15-13-27(43)51-37(52)57)67-25(24)17-65-73(60,61)62;1-15(18(26)28-13-11-22)10-8-9-12-23-17(25)16(14-30-31-21(5,6)7)24-19(27)29-20(2,3)4;20-11-1-2-26(19(30)25-11)12-3-8(9(38-12)4-36-41(31,32)33)40-42(34,35)37-5-10-14(28)15(29)18(39-10)27-7-24-13-16(21)22-6-23-17(13)27/h13,15,20-26,28,30-31,35,54,63-64H,10-12,14,16-19H2,1-9H3,(H8-,43,44,45,46,47,49,50,51,55,57,58,59,60,61,62);15-16H,8-10,12-14H2,1-7H3,(H,23,25)(H,24,27);1-2,6-10,12,14-15,18,28-29,34-35H,3-5H2,(H5-,20,21,22,23,25,30,31,32,33)/p+2/t22-,23-,24-,25+,26+,28+,30+,31+,35+;15-,16-;8-,9+,10+,12+,14+,15+,18+/m000/s1.

What are the key properties of [(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl]oxy-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3-[(2S)-6-[[(2R)-3-(tert-butyldisulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]oxy-4-hydroxyoxolan-2-yl]methoxy]-dihydroxyphosphanium;[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl]oxy-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-dihydroxyphosphanium;cyanomethyl (2S)-6-[[(2R)-3-(tert-butyldisulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-methylhexanoate?

[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl]oxy-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3-[(2S)-6-[[(2R)-3-(tert-butyldisulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]oxy-4-hydroxyoxolan-2-yl]methoxy]-dihydroxyphosphanium;[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl]oxy-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-dihydroxyphosphanium;cyanomethyl (2S)-6-[[(2R)-3-(tert-butyldisulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-methylhexanoate has a molecular weight of 2270.24 g/mol, XLogP of 3.51, 45 rotatable bonds, 20 hydrogen bond donors, and 54 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl]oxy-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3-[(2S)-6-[[(2R)-3-(tert-butyldisulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]oxy-4-hydroxyoxolan-2-yl]methoxy]-dihydroxyphosphanium;[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl]oxy-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-dihydroxyphosphanium;cyanomethyl (2S)-6-[[(2R)-3-(tert-butyldisulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-methylhexanoate is sourced from PubChem (CID 159195213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).