1-[(2R,5R)-5-[[[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-sulfidophosphoryl]oxymethyl]-4-[[(2R,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-oxidophosphinothioyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione;(2R,5R)-5-(6-aminopurin-9-yl)-2-[[[(2R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-oxidophosphinothioyl]oxymethyl]oxolan-3-ol;1-[(2R,3R,5R)-4-[[(2R,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-methylphosphoryl]oxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione

C71H89N26O31P4S3-3 — CID 162287369

About 1-[(2R,5R)-5-[[[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-sulfidophosphoryl]oxymethyl]-4-[[(2R,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-oxidophosphinothioyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione;(2R,5R)-5-(6-aminopurin-9-yl)-2-[[[(2R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-oxidophosphinothioyl]oxymethyl]oxolan-3-ol;1-[(2R,3R,5R)-4-[[(2R,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-methylphosphoryl]oxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione

1-[(2R,5R)-5-[[[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-sulfidophosphoryl]oxymethyl]-4-[[(2R,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-oxidophosphinothioyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione;(2R,5R)-5-(6-aminopurin-9-yl)-2-[[[(2R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-oxidophosphinothioyl]oxymethyl]oxolan-3-ol;1-[(2R,3R,5R)-4-[[(2R,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-methylphosphoryl]oxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione (PubChem CID 162287369) has the molecular formula C71H89N26O31P4S3-3 and a molecular weight of 2022.74 g/mol. Its IUPAC name is 1-[(2R,5R)-5-[[[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-sulfidophosphoryl]oxymethyl]-4-[[(2R,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-oxidophosphinothioyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione;(2R,5R)-5-(6-aminopurin-9-yl)-2-[[[(2R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-oxidophosphinothioyl]oxymethyl]oxolan-3-ol;1-[(2R,3R,5R)-4-[[(2R,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-methylphosphoryl]oxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 1-[(2R,5R)-5-[[[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-sulfidophosphoryl]oxymethyl]-4-[[(2R,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-oxidophosphinothioyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione;(2R,5R)-5-(6-aminopurin-9-yl)-2-[[[(2R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-oxidophosphinothioyl]oxymethyl]oxolan-3-ol;1-[(2R,3R,5R)-4-[[(2R,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-methylphosphoryl]oxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione
• PubChem CID: 162287369
• Molecular Formula: C71H89N26O31P4S3-3
• Molecular Weight: 2022.74 g/mol
• Exact Mass: 2021.43
• IUPAC Name: 1-[(2R,5R)-5-[[[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-sulfidophosphoryl]oxymethyl]-4-[[(2R,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-oxidophosphinothioyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione;(2R,5R)-5-(6-aminopurin-9-yl)-2-[[[(2R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-oxidophosphinothioyl]oxymethyl]oxolan-3-ol;1-[(2R,3R,5R)-4-[[(2R,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-methylphosphoryl]oxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione
• SMILES: CO[C@@H]1C(OP(C)(=O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)CC2O)[C@@H](CO)O[C@H]1n1ccc(=O)[nH]c1=O.Cc1cn([C@H]2CC(OP([O-])(=S)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)CC3O)[C@@H](COP(=O)([S-])OC3C[C@H](n4ccc(N)nc4=O)O[C@@H]3CO)O2)c(=O)[nH]c1=O.Nc1ncnc2c1ccn2[C@H]1CC(OP([O-])(=S)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)CC2O)[C@@H](CO)O1
• InChI: InChI=1S/C29H38N10O14P2S2.C21H26N9O7PS.C21H28N7O10P/c1-13-7-38(29(44)36-27(13)42)23-6-16(53-54(45,56)47-9-18-14(41)4-21(50-18)39-12-34-24-25(31)32-11-33-26(24)39)19(51-23)10-48-55(46,57)52-15-5-22(49-17(15)8-40)37-3-2-20(30)35-28(37)43;22-18-10-1-2-29(20(10)26-7-24-18)16-4-12(13(5-31)35-16)37-38(33,39)34-6-14-11(32)3-15(36-14)30-9-28-17-19(23)25-8-27-21(17)30;1-34-17-16(11(6-29)37-20(17)27-4-3-13(31)26-21(27)32)38-39(2,33)35-7-12-10(30)5-14(36-12)28-9-25-15-18(22)23-8-24-19(15)28/h2-3,7,11-12,14-19,21-23,40-41H,4-6,8-10H2,1H3,(H,45,56)(H,46,57)(H2,30,35,43)(H2,31,32,33)(H,36,42,44);1-2,7-9,11-16,31-32H,3-6H2,(H,33,39)(H2,22,24,26)(H2,23,25,27);3-4,8-12,14,16-17,20,29-30H,5-7H2,1-2H3,(H2,22,23,24)(H,26,31,32)/p-3/t14?,15?,16?,17-,18-,19-,21-,22-,23-,54?,55?;11?,12?,13-,14-,15-,16-,38?;10?,11-,12-,14-,16?,17-,20-,39?/m111/s1
• InChIKey: UNGQIWKJJGLMQN-ALIQSRNUSA-K
• XLogP: -3.55
• TPSA: 785.54 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 58
• Rotatable Bonds: 31
• Heavy Atoms: 135
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2022.74
LogP ≤ 5	-3.55
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	58

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,5R)-5-[[[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-sulfidophosphoryl]oxymethyl]-4-[[(2R,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-oxidophosphinothioyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione;(2R,5R)-5-(6-aminopurin-9-yl)-2-[[[(2R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-oxidophosphinothioyl]oxymethyl]oxolan-3-ol;1-[(2R,3R,5R)-4-[[(2R,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-methylphosphoryl]oxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione?

The IUPAC name of 1-[(2R,5R)-5-[[[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-sulfidophosphoryl]oxymethyl]-4-[[(2R,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-oxidophosphinothioyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione;(2R,5R)-5-(6-aminopurin-9-yl)-2-[[[(2R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-oxidophosphinothioyl]oxymethyl]oxolan-3-ol;1-[(2R,3R,5R)-4-[[(2R,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-methylphosphoryl]oxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione (CID 162287369) is 1-[(2R,5R)-5-[[[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-sulfidophosphoryl]oxymethyl]-4-[[(2R,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-oxidophosphinothioyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione;(2R,5R)-5-(6-aminopurin-9-yl)-2-[[[(2R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-oxidophosphinothioyl]oxymethyl]oxolan-3-ol;1-[(2R,3R,5R)-4-[[(2R,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-methylphosphoryl]oxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione.

What is the SMILES notation for 1-[(2R,5R)-5-[[[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-sulfidophosphoryl]oxymethyl]-4-[[(2R,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-oxidophosphinothioyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione;(2R,5R)-5-(6-aminopurin-9-yl)-2-[[[(2R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-oxidophosphinothioyl]oxymethyl]oxolan-3-ol;1-[(2R,3R,5R)-4-[[(2R,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-methylphosphoryl]oxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione?

The canonical SMILES for 1-[(2R,5R)-5-[[[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-sulfidophosphoryl]oxymethyl]-4-[[(2R,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-oxidophosphinothioyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione;(2R,5R)-5-(6-aminopurin-9-yl)-2-[[[(2R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-oxidophosphinothioyl]oxymethyl]oxolan-3-ol;1-[(2R,3R,5R)-4-[[(2R,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-methylphosphoryl]oxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione is CO[C@@H]1C(OP(C)(=O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)CC2O)[C@@H](CO)O[C@H]1n1ccc(=O)[nH]c1=O.Cc1cn([C@H]2CC(OP([O-])(=S)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)CC3O)[C@@H](COP(=O)([S-])OC3C[C@H](n4ccc(N)nc4=O)O[C@@H]3CO)O2)c(=O)[nH]c1=O.Nc1ncnc2c1ccn2[C@H]1CC(OP([O-])(=S)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)CC2O)[C@@H](CO)O1.

What is the InChIKey of 1-[(2R,5R)-5-[[[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-sulfidophosphoryl]oxymethyl]-4-[[(2R,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-oxidophosphinothioyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione;(2R,5R)-5-(6-aminopurin-9-yl)-2-[[[(2R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-oxidophosphinothioyl]oxymethyl]oxolan-3-ol;1-[(2R,3R,5R)-4-[[(2R,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-methylphosphoryl]oxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione?

The InChIKey is UNGQIWKJJGLMQN-ALIQSRNUSA-K. The full InChI is InChI=1S/C29H38N10O14P2S2.C21H26N9O7PS.C21H28N7O10P/c1-13-7-38(29(44)36-27(13)42)23-6-16(53-54(45,56)47-9-18-14(41)4-21(50-18)39-12-34-24-25(31)32-11-33-26(24)39)19(51-23)10-48-55(46,57)52-15-5-22(49-17(15)8-40)37-3-2-20(30)35-28(37)43;22-18-10-1-2-29(20(10)26-7-24-18)16-4-12(13(5-31)35-16)37-38(33,39)34-6-14-11(32)3-15(36-14)30-9-28-17-19(23)25-8-27-21(17)30;1-34-17-16(11(6-29)37-20(17)27-4-3-13(31)26-21(27)32)38-39(2,33)35-7-12-10(30)5-14(36-12)28-9-25-15-18(22)23-8-24-19(15)28/h2-3,7,11-12,14-19,21-23,40-41H,4-6,8-10H2,1H3,(H,45,56)(H,46,57)(H2,30,35,43)(H2,31,32,33)(H,36,42,44);1-2,7-9,11-16,31-32H,3-6H2,(H,33,39)(H2,22,24,26)(H2,23,25,27);3-4,8-12,14,16-17,20,29-30H,5-7H2,1-2H3,(H2,22,23,24)(H,26,31,32)/p-3/t14?,15?,16?,17-,18-,19-,21-,22-,23-,54?,55?;11?,12?,13-,14-,15-,16-,38?;10?,11-,12-,14-,16?,17-,20-,39?/m111/s1.

What are the key properties of 1-[(2R,5R)-5-[[[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-sulfidophosphoryl]oxymethyl]-4-[[(2R,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-oxidophosphinothioyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione;(2R,5R)-5-(6-aminopurin-9-yl)-2-[[[(2R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-oxidophosphinothioyl]oxymethyl]oxolan-3-ol;1-[(2R,3R,5R)-4-[[(2R,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-methylphosphoryl]oxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione?

1-[(2R,5R)-5-[[[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-sulfidophosphoryl]oxymethyl]-4-[[(2R,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-oxidophosphinothioyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione;(2R,5R)-5-(6-aminopurin-9-yl)-2-[[[(2R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-oxidophosphinothioyl]oxymethyl]oxolan-3-ol;1-[(2R,3R,5R)-4-[[(2R,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-methylphosphoryl]oxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione has a molecular weight of 2022.74 g/mol, XLogP of -3.55, 31 rotatable bonds, 13 hydrogen bond donors, and 58 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R,5R)-5-[[[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-sulfidophosphoryl]oxymethyl]-4-[[(2R,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-oxidophosphinothioyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione;(2R,5R)-5-(6-aminopurin-9-yl)-2-[[[(2R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-oxidophosphinothioyl]oxymethyl]oxolan-3-ol;1-[(2R,3R,5R)-4-[[(2R,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-methylphosphoryl]oxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 162287369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).