5-amino-3-[(2R,3S,4R,5R)-3-[2-[(2R,3R,4S,5R)-5-(7-aminotriazolo[4,5-d]pyrimidin-3-yl)-4-fluoro-3-hydroxyoxolan-2-yl]ethoxy-hydroxyphosphinothioyl]oxy-4-fluoro-5-(hydroxymethyl)oxolan-2-yl]-6H-triazolo[4,5-d]pyrimidin-7-one

C19H23F2N12O8PS — CID 137149242

About 5-amino-3-[(2R,3S,4R,5R)-3-[2-[(2R,3R,4S,5R)-5-(7-aminotriazolo[4,5-d]pyrimidin-3-yl)-4-fluoro-3-hydroxyoxolan-2-yl]ethoxy-hydroxyphosphinothioyl]oxy-4-fluoro-5-(hydroxymethyl)oxolan-2-yl]-6H-triazolo[4,5-d]pyrimidin-7-one

5-amino-3-[(2R,3S,4R,5R)-3-[2-[(2R,3R,4S,5R)-5-(7-aminotriazolo[4,5-d]pyrimidin-3-yl)-4-fluoro-3-hydroxyoxolan-2-yl]ethoxy-hydroxyphosphinothioyl]oxy-4-fluoro-5-(hydroxymethyl)oxolan-2-yl]-6H-triazolo[4,5-d]pyrimidin-7-one (PubChem CID 137149242) has the molecular formula C19H23F2N12O8PS and a molecular weight of 648.51 g/mol. Its IUPAC name is 5-amino-3-[(2R,3S,4R,5R)-3-[2-[(2R,3R,4S,5R)-5-(7-aminotriazolo[4,5-d]pyrimidin-3-yl)-4-fluoro-3-hydroxyoxolan-2-yl]ethoxy-hydroxyphosphinothioyl]oxy-4-fluoro-5-(hydroxymethyl)oxolan-2-yl]-6H-triazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 5-amino-3-[(2R,3S,4R,5R)-3-[2-[(2R,3R,4S,5R)-5-(7-aminotriazolo[4,5-d]pyrimidin-3-yl)-4-fluoro-3-hydroxyoxolan-2-yl]ethoxy-hydroxyphosphinothioyl]oxy-4-fluoro-5-(hydroxymethyl)oxolan-2-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
• PubChem CID: 137149242
• Molecular Formula: C19H23F2N12O8PS
• Molecular Weight: 648.51 g/mol
• Exact Mass: 648.12
• IUPAC Name: 5-amino-3-[(2R,3S,4R,5R)-3-[2-[(2R,3R,4S,5R)-5-(7-aminotriazolo[4,5-d]pyrimidin-3-yl)-4-fluoro-3-hydroxyoxolan-2-yl]ethoxy-hydroxyphosphinothioyl]oxy-4-fluoro-5-(hydroxymethyl)oxolan-2-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
• SMILES: Nc1nc2c(nnn2[C@@H]2O[C@H](CO)[C@@H](F)[C@H]2OP(O)(=S)OCC[C@H]2O[C@@H](n3nnc4c(N)ncnc43)[C@@H](F)[C@@H]2O)c(=O)[nH]1
• InChI: InChI=1S/C19H23F2N12O8PS/c20-7-6(3-34)40-18(33-15-10(29-31-33)16(36)27-19(23)26-15)12(7)41-42(37,43)38-2-1-5-11(35)8(21)17(39-5)32-14-9(28-30-32)13(22)24-4-25-14/h4-8,11-12,17-18,34-35H,1-3H2,(H,37,43)(H2,22,24,25)(H3,23,26,27,36)/t5-,6-,7-,8+,11-,12-,17-,18-,42?/m1/s1
• InChIKey: WKDGMBXWFPSHMD-XOQDPLOISA-N
• XLogP: -2.25
• TPSA: 282.60 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 19
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	648.51
LogP ≤ 5	-2.25
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-amino-3-[(2R,3S,4R,5R)-3-[2-[(2R,3R,4S,5R)-5-(7-aminotriazolo[4,5-d]pyrimidin-3-yl)-4-fluoro-3-hydroxyoxolan-2-yl]ethoxy-hydroxyphosphinothioyl]oxy-4-fluoro-5-(hydroxymethyl)oxolan-2-yl]-6H-triazolo[4,5-d]pyrimidin-7-one?

The IUPAC name of 5-amino-3-[(2R,3S,4R,5R)-3-[2-[(2R,3R,4S,5R)-5-(7-aminotriazolo[4,5-d]pyrimidin-3-yl)-4-fluoro-3-hydroxyoxolan-2-yl]ethoxy-hydroxyphosphinothioyl]oxy-4-fluoro-5-(hydroxymethyl)oxolan-2-yl]-6H-triazolo[4,5-d]pyrimidin-7-one (CID 137149242) is 5-amino-3-[(2R,3S,4R,5R)-3-[2-[(2R,3R,4S,5R)-5-(7-aminotriazolo[4,5-d]pyrimidin-3-yl)-4-fluoro-3-hydroxyoxolan-2-yl]ethoxy-hydroxyphosphinothioyl]oxy-4-fluoro-5-(hydroxymethyl)oxolan-2-yl]-6H-triazolo[4,5-d]pyrimidin-7-one.

What is the SMILES notation for 5-amino-3-[(2R,3S,4R,5R)-3-[2-[(2R,3R,4S,5R)-5-(7-aminotriazolo[4,5-d]pyrimidin-3-yl)-4-fluoro-3-hydroxyoxolan-2-yl]ethoxy-hydroxyphosphinothioyl]oxy-4-fluoro-5-(hydroxymethyl)oxolan-2-yl]-6H-triazolo[4,5-d]pyrimidin-7-one?

The canonical SMILES for 5-amino-3-[(2R,3S,4R,5R)-3-[2-[(2R,3R,4S,5R)-5-(7-aminotriazolo[4,5-d]pyrimidin-3-yl)-4-fluoro-3-hydroxyoxolan-2-yl]ethoxy-hydroxyphosphinothioyl]oxy-4-fluoro-5-(hydroxymethyl)oxolan-2-yl]-6H-triazolo[4,5-d]pyrimidin-7-one is Nc1nc2c(nnn2[C@@H]2O[C@H](CO)[C@@H](F)[C@H]2OP(O)(=S)OCC[C@H]2O[C@@H](n3nnc4c(N)ncnc43)[C@@H](F)[C@@H]2O)c(=O)[nH]1.

What is the InChIKey of 5-amino-3-[(2R,3S,4R,5R)-3-[2-[(2R,3R,4S,5R)-5-(7-aminotriazolo[4,5-d]pyrimidin-3-yl)-4-fluoro-3-hydroxyoxolan-2-yl]ethoxy-hydroxyphosphinothioyl]oxy-4-fluoro-5-(hydroxymethyl)oxolan-2-yl]-6H-triazolo[4,5-d]pyrimidin-7-one?

The InChIKey is WKDGMBXWFPSHMD-XOQDPLOISA-N. The full InChI is InChI=1S/C19H23F2N12O8PS/c20-7-6(3-34)40-18(33-15-10(29-31-33)16(36)27-19(23)26-15)12(7)41-42(37,43)38-2-1-5-11(35)8(21)17(39-5)32-14-9(28-30-32)13(22)24-4-25-14/h4-8,11-12,17-18,34-35H,1-3H2,(H,37,43)(H2,22,24,25)(H3,23,26,27,36)/t5-,6-,7-,8+,11-,12-,17-,18-,42?/m1/s1.

What are the key properties of 5-amino-3-[(2R,3S,4R,5R)-3-[2-[(2R,3R,4S,5R)-5-(7-aminotriazolo[4,5-d]pyrimidin-3-yl)-4-fluoro-3-hydroxyoxolan-2-yl]ethoxy-hydroxyphosphinothioyl]oxy-4-fluoro-5-(hydroxymethyl)oxolan-2-yl]-6H-triazolo[4,5-d]pyrimidin-7-one?

5-amino-3-[(2R,3S,4R,5R)-3-[2-[(2R,3R,4S,5R)-5-(7-aminotriazolo[4,5-d]pyrimidin-3-yl)-4-fluoro-3-hydroxyoxolan-2-yl]ethoxy-hydroxyphosphinothioyl]oxy-4-fluoro-5-(hydroxymethyl)oxolan-2-yl]-6H-triazolo[4,5-d]pyrimidin-7-one has a molecular weight of 648.51 g/mol, XLogP of -2.25, 9 rotatable bonds, 6 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-3-[(2R,3S,4R,5R)-3-[2-[(2R,3R,4S,5R)-5-(7-aminotriazolo[4,5-d]pyrimidin-3-yl)-4-fluoro-3-hydroxyoxolan-2-yl]ethoxy-hydroxyphosphinothioyl]oxy-4-fluoro-5-(hydroxymethyl)oxolan-2-yl]-6H-triazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 137149242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).