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

C19H24N7O10PS — CID 149387021

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

1-[(2R,5R)-4-[[(2R,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]oxy-hydroxyphosphinothioyl]oxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione (PubChem CID 149387021) has the molecular formula C19H24N7O10PS and a molecular weight of 573.48 g/mol. Its IUPAC name is 1-[(2R,5R)-4-[[(2R,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]oxy-hydroxyphosphinothioyl]oxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 1-[(2R,5R)-4-[[(2R,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]oxy-hydroxyphosphinothioyl]oxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione
• PubChem CID: 149387021
• Molecular Formula: C19H24N7O10PS
• Molecular Weight: 573.48 g/mol
• Exact Mass: 573.10
• IUPAC Name: 1-[(2R,5R)-4-[[(2R,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]oxy-hydroxyphosphinothioyl]oxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione
• SMILES: COC1C(OP(O)(=S)O[C@H]2O[C@@H](n3cnc4c(N)ncnc43)CC2O)[C@@H](CO)O[C@H]1n1ccc(=O)[nH]c1=O
• InChI: InChI=1S/C19H24N7O10PS/c1-32-14-13(9(5-27)33-17(14)25-3-2-10(29)24-19(25)30)35-37(31,38)36-18-8(28)4-11(34-18)26-7-23-12-15(20)21-6-22-16(12)26/h2-3,6-9,11,13-14,17-18,27-28H,4-5H2,1H3,(H,31,38)(H2,20,21,22)(H,24,29,30)/t8?,9-,11-,13?,14?,17-,18-,37?/m1/s1
• InChIKey: YMUARUVVCSONDI-QMYGMCPTSA-N
• XLogP: -1.91
• TPSA: 231.32 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.48
LogP ≤ 5	-1.91
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,5R)-4-[[(2R,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]oxy-hydroxyphosphinothioyl]oxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione?

The IUPAC name of 1-[(2R,5R)-4-[[(2R,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]oxy-hydroxyphosphinothioyl]oxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione (CID 149387021) is 1-[(2R,5R)-4-[[(2R,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]oxy-hydroxyphosphinothioyl]oxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione.

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

The canonical SMILES for 1-[(2R,5R)-4-[[(2R,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]oxy-hydroxyphosphinothioyl]oxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione is COC1C(OP(O)(=S)O[C@H]2O[C@@H](n3cnc4c(N)ncnc43)CC2O)[C@@H](CO)O[C@H]1n1ccc(=O)[nH]c1=O.

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

The InChIKey is YMUARUVVCSONDI-QMYGMCPTSA-N. The full InChI is InChI=1S/C19H24N7O10PS/c1-32-14-13(9(5-27)33-17(14)25-3-2-10(29)24-19(25)30)35-37(31,38)36-18-8(28)4-11(34-18)26-7-23-12-15(20)21-6-22-16(12)26/h2-3,6-9,11,13-14,17-18,27-28H,4-5H2,1H3,(H,31,38)(H2,20,21,22)(H,24,29,30)/t8?,9-,11-,13?,14?,17-,18-,37?/m1/s1.

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

1-[(2R,5R)-4-[[(2R,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]oxy-hydroxyphosphinothioyl]oxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione has a molecular weight of 573.48 g/mol, XLogP of -1.91, 8 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R,5R)-4-[[(2R,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]oxy-hydroxyphosphinothioyl]oxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 149387021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).