1-[(2R,3S,5R)-5-[[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-3-fluoro-4-hydroxyoxolan-2-yl]pyrimidine-2,4-dione

C20H25FN7O10PS — CID 159297524

About 1-[(2R,3S,5R)-5-[[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-3-fluoro-4-hydroxyoxolan-2-yl]pyrimidine-2,4-dione

1-[(2R,3S,5R)-5-[[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-3-fluoro-4-hydroxyoxolan-2-yl]pyrimidine-2,4-dione (PubChem CID 159297524) has the molecular formula C20H25FN7O10PS and a molecular weight of 605.50 g/mol. Its IUPAC name is 1-[(2R,3S,5R)-5-[[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-3-fluoro-4-hydroxyoxolan-2-yl]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 1-[(2R,3S,5R)-5-[[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-3-fluoro-4-hydroxyoxolan-2-yl]pyrimidine-2,4-dione
• PubChem CID: 159297524
• Molecular Formula: C20H25FN7O10PS
• Molecular Weight: 605.50 g/mol
• Exact Mass: 605.11
• IUPAC Name: 1-[(2R,3S,5R)-5-[[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-3-fluoro-4-hydroxyoxolan-2-yl]pyrimidine-2,4-dione
• SMILES: CO[C@H]1C(OP(O)(=S)OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@@H](F)C2O)[C@@H](CO)O[C@H]1n1cnc2c(N)ncnc21
• InChI: InChI=1S/C20H25FN7O10PS/c1-34-15-14(8(4-29)36-19(15)28-7-25-12-16(22)23-6-24-17(12)28)38-39(33,40)35-5-9-13(31)11(21)18(37-9)27-3-2-10(30)26-20(27)32/h2-3,6-9,11,13-15,18-19,29,31H,4-5H2,1H3,(H,33,40)(H2,22,23,24)(H,26,30,32)/t8-,9-,11+,13?,14?,15+,18-,19-,39?/m1/s1
• InChIKey: RYLQMFJJCTYDSM-PLPXBSBBSA-N
• XLogP: -1.92
• TPSA: 231.32 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.50
LogP ≤ 5	-1.92
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3S,5R)-5-[[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-3-fluoro-4-hydroxyoxolan-2-yl]pyrimidine-2,4-dione?

The IUPAC name of 1-[(2R,3S,5R)-5-[[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-3-fluoro-4-hydroxyoxolan-2-yl]pyrimidine-2,4-dione (CID 159297524) is 1-[(2R,3S,5R)-5-[[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-3-fluoro-4-hydroxyoxolan-2-yl]pyrimidine-2,4-dione.

What is the SMILES notation for 1-[(2R,3S,5R)-5-[[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-3-fluoro-4-hydroxyoxolan-2-yl]pyrimidine-2,4-dione?

The canonical SMILES for 1-[(2R,3S,5R)-5-[[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-3-fluoro-4-hydroxyoxolan-2-yl]pyrimidine-2,4-dione is CO[C@H]1C(OP(O)(=S)OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@@H](F)C2O)[C@@H](CO)O[C@H]1n1cnc2c(N)ncnc21.

What is the InChIKey of 1-[(2R,3S,5R)-5-[[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-3-fluoro-4-hydroxyoxolan-2-yl]pyrimidine-2,4-dione?

The InChIKey is RYLQMFJJCTYDSM-PLPXBSBBSA-N. The full InChI is InChI=1S/C20H25FN7O10PS/c1-34-15-14(8(4-29)36-19(15)28-7-25-12-16(22)23-6-24-17(12)28)38-39(33,40)35-5-9-13(31)11(21)18(37-9)27-3-2-10(30)26-20(27)32/h2-3,6-9,11,13-15,18-19,29,31H,4-5H2,1H3,(H,33,40)(H2,22,23,24)(H,26,30,32)/t8-,9-,11+,13?,14?,15+,18-,19-,39?/m1/s1.

What are the key properties of 1-[(2R,3S,5R)-5-[[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-3-fluoro-4-hydroxyoxolan-2-yl]pyrimidine-2,4-dione?

1-[(2R,3S,5R)-5-[[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-3-fluoro-4-hydroxyoxolan-2-yl]pyrimidine-2,4-dione has a molecular weight of 605.50 g/mol, XLogP of -1.92, 9 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R,3S,5R)-5-[[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-3-fluoro-4-hydroxyoxolan-2-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 159297524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).