[(2S,3S,4R,5R)-2-[[[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-(oxolan-2-yloxy)-2-(phosphonooxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-yl] 2-[(4-azidophenyl)methoxycarbonyl-methylamino]-3-(tert-butyldisulfanyl)propanoate

C39H52N12O18P2S2 — CID 137375717

About [(2S,3S,4R,5R)-2-[[[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-(oxolan-2-yloxy)-2-(phosphonooxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-yl] 2-[(4-azidophenyl)methoxycarbonyl-methylamino]-3-(tert-butyldisulfanyl)propanoate

[(2S,3S,4R,5R)-2-[[[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-(oxolan-2-yloxy)-2-(phosphonooxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-yl] 2-[(4-azidophenyl)methoxycarbonyl-methylamino]-3-(tert-butyldisulfanyl)propanoate (PubChem CID 137375717) has the molecular formula C39H52N12O18P2S2 and a molecular weight of 1102.99 g/mol. Its IUPAC name is [(2S,3S,4R,5R)-2-[[[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-(oxolan-2-yloxy)-2-(phosphonooxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-yl] 2-[(4-azidophenyl)methoxycarbonyl-methylamino]-3-(tert-butyldisulfanyl)propanoate.

Molecular Properties

• Compound Name: [(2S,3S,4R,5R)-2-[[[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-(oxolan-2-yloxy)-2-(phosphonooxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-yl] 2-[(4-azidophenyl)methoxycarbonyl-methylamino]-3-(tert-butyldisulfanyl)propanoate
• PubChem CID: 137375717
• Molecular Formula: C39H52N12O18P2S2
• Molecular Weight: 1102.99 g/mol
• Exact Mass: 1102.24
• IUPAC Name: [(2S,3S,4R,5R)-2-[[[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-(oxolan-2-yloxy)-2-(phosphonooxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-yl] 2-[(4-azidophenyl)methoxycarbonyl-methylamino]-3-(tert-butyldisulfanyl)propanoate
• SMILES: CN(C(=O)OCc1ccc(N=[N+]=[N-])cc1)C(CSSC(C)(C)C)C(=O)O[C@H]1[C@@H](O)[C@H](n2cnc3c(N)ncnc32)O[C@H]1COP(=O)(O)O[C@H]1[C@@H](OC2CCCO2)[C@H](n2ccc(N)nc2=O)O[C@@H]1COP(=O)(O)O
• InChI: InChI=1S/C39H52N12O18P2S2/c1-39(2,3)73-72-17-22(49(4)38(55)62-14-20-7-9-21(10-8-20)47-48-42)36(53)68-29-23(65-34(28(29)52)51-19-45-27-32(41)43-18-44-33(27)51)16-64-71(59,60)69-30-24(15-63-70(56,57)58)66-35(31(30)67-26-6-5-13-61-26)50-12-11-25(40)46-37(50)54/h7-12,18-19,22-24,26,28-31,34-35,52H,5-6,13-17H2,1-4H3,(H,59,60)(H2,40,46,54)(H2,41,43,44)(H2,56,57,58)/t22?,23-,24+,26?,28+,29+,30+,31+,34+,35+/m0/s1
• InChIKey: VZDVJTBIIRFGCA-GMFKDVIWSA-N
• XLogP: 3.21
• TPSA: 414.80 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 26
• Rotatable Bonds: 21
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1102.99
LogP ≤ 5	3.21
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R,5R)-2-[[[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-(oxolan-2-yloxy)-2-(phosphonooxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-yl] 2-[(4-azidophenyl)methoxycarbonyl-methylamino]-3-(tert-butyldisulfanyl)propanoate?

The IUPAC name of [(2S,3S,4R,5R)-2-[[[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-(oxolan-2-yloxy)-2-(phosphonooxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-yl] 2-[(4-azidophenyl)methoxycarbonyl-methylamino]-3-(tert-butyldisulfanyl)propanoate (CID 137375717) is [(2S,3S,4R,5R)-2-[[[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-(oxolan-2-yloxy)-2-(phosphonooxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-yl] 2-[(4-azidophenyl)methoxycarbonyl-methylamino]-3-(tert-butyldisulfanyl)propanoate.

What is the SMILES notation for [(2S,3S,4R,5R)-2-[[[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-(oxolan-2-yloxy)-2-(phosphonooxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-yl] 2-[(4-azidophenyl)methoxycarbonyl-methylamino]-3-(tert-butyldisulfanyl)propanoate?

The canonical SMILES for [(2S,3S,4R,5R)-2-[[[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-(oxolan-2-yloxy)-2-(phosphonooxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-yl] 2-[(4-azidophenyl)methoxycarbonyl-methylamino]-3-(tert-butyldisulfanyl)propanoate is CN(C(=O)OCc1ccc(N=[N+]=[N-])cc1)C(CSSC(C)(C)C)C(=O)O[C@H]1[C@@H](O)[C@H](n2cnc3c(N)ncnc32)O[C@H]1COP(=O)(O)O[C@H]1[C@@H](OC2CCCO2)[C@H](n2ccc(N)nc2=O)O[C@@H]1COP(=O)(O)O.

What is the InChIKey of [(2S,3S,4R,5R)-2-[[[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-(oxolan-2-yloxy)-2-(phosphonooxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-yl] 2-[(4-azidophenyl)methoxycarbonyl-methylamino]-3-(tert-butyldisulfanyl)propanoate?

The InChIKey is VZDVJTBIIRFGCA-GMFKDVIWSA-N. The full InChI is InChI=1S/C39H52N12O18P2S2/c1-39(2,3)73-72-17-22(49(4)38(55)62-14-20-7-9-21(10-8-20)47-48-42)36(53)68-29-23(65-34(28(29)52)51-19-45-27-32(41)43-18-44-33(27)51)16-64-71(59,60)69-30-24(15-63-70(56,57)58)66-35(31(30)67-26-6-5-13-61-26)50-12-11-25(40)46-37(50)54/h7-12,18-19,22-24,26,28-31,34-35,52H,5-6,13-17H2,1-4H3,(H,59,60)(H2,40,46,54)(H2,41,43,44)(H2,56,57,58)/t22?,23-,24+,26?,28+,29+,30+,31+,34+,35+/m0/s1.

What are the key properties of [(2S,3S,4R,5R)-2-[[[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-(oxolan-2-yloxy)-2-(phosphonooxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-yl] 2-[(4-azidophenyl)methoxycarbonyl-methylamino]-3-(tert-butyldisulfanyl)propanoate?

[(2S,3S,4R,5R)-2-[[[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-(oxolan-2-yloxy)-2-(phosphonooxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-yl] 2-[(4-azidophenyl)methoxycarbonyl-methylamino]-3-(tert-butyldisulfanyl)propanoate has a molecular weight of 1102.99 g/mol, XLogP of 3.21, 21 rotatable bonds, 6 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S,4R,5R)-2-[[[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-(oxolan-2-yloxy)-2-(phosphonooxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-yl] 2-[(4-azidophenyl)methoxycarbonyl-methylamino]-3-(tert-butyldisulfanyl)propanoate is sourced from PubChem (CID 137375717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).