1-[(2R,5R)-5-[[[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-sulfanylphosphoryl]oxymethyl]-4-[[(2R,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione

C29H38N10O14P2S2 — CID 88554953

About 1-[(2R,5R)-5-[[[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-sulfanylphosphoryl]oxymethyl]-4-[[(2R,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione

1-[(2R,5R)-5-[[[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-sulfanylphosphoryl]oxymethyl]-4-[[(2R,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione (PubChem CID 88554953) has the molecular formula C29H38N10O14P2S2 and a molecular weight of 876.76 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-sulfanylphosphoryl]oxymethyl]-4-[[(2R,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]-5-methylpyrimidine-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-sulfanylphosphoryl]oxymethyl]-4-[[(2R,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
• PubChem CID: 88554953
• Molecular Formula: C29H38N10O14P2S2
• Molecular Weight: 876.76 g/mol
• Exact Mass: 876.15
• IUPAC Name: 1-[(2R,5R)-5-[[[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-sulfanylphosphoryl]oxymethyl]-4-[[(2R,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
• SMILES: 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
• InChI: InChI=1S/C29H38N10O14P2S2/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/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)/t14?,15?,16?,17-,18-,19-,21-,22-,23-,54?,55?/m1/s1
• InChIKey: QLAVHTXREMEJLM-QZZZNLQBSA-N
• XLogP: -0.62
• TPSA: 327.76 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 23
• Rotatable Bonds: 14
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	876.76
LogP ≤ 5	-0.62
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', '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-sulfanylphosphoryl]oxymethyl]-4-[[(2R,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]-5-methylpyrimidine-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-sulfanylphosphoryl]oxymethyl]-4-[[(2R,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione (CID 88554953) is 1-[(2R,5R)-5-[[[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-sulfanylphosphoryl]oxymethyl]-4-[[(2R,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]-5-methylpyrimidine-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-sulfanylphosphoryl]oxymethyl]-4-[[(2R,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]-5-methylpyrimidine-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-sulfanylphosphoryl]oxymethyl]-4-[[(2R,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione is 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.

What is the InChIKey of 1-[(2R,5R)-5-[[[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-sulfanylphosphoryl]oxymethyl]-4-[[(2R,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione?

The InChIKey is QLAVHTXREMEJLM-QZZZNLQBSA-N. The full InChI is InChI=1S/C29H38N10O14P2S2/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/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)/t14?,15?,16?,17-,18-,19-,21-,22-,23-,54?,55?/m1/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-sulfanylphosphoryl]oxymethyl]-4-[[(2R,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione?

1-[(2R,5R)-5-[[[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-sulfanylphosphoryl]oxymethyl]-4-[[(2R,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione has a molecular weight of 876.76 g/mol, XLogP of -0.62, 14 rotatable bonds, 7 hydrogen bond donors, and 23 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-sulfanylphosphoryl]oxymethyl]-4-[[(2R,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione is sourced from PubChem (CID 88554953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).