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

C19H24FN12O8PS — CID 137149237

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

5-amino-3-[(2R,3R,5S)-3-[2-[(2R,3R,4S,5R)-5-(7-aminotriazolo[4,5-d]pyrimidin-3-yl)-4-fluoro-3-hydroxyoxolan-2-yl]ethoxy-hydroxyphosphinothioyl]oxy-5-(hydroxymethyl)oxolan-2-yl]-6H-triazolo[4,5-d]pyrimidin-7-one (PubChem CID 137149237) has the molecular formula C19H24FN12O8PS and a molecular weight of 630.52 g/mol. Its IUPAC name is 5-amino-3-[(2R,3R,5S)-3-[2-[(2R,3R,4S,5R)-5-(7-aminotriazolo[4,5-d]pyrimidin-3-yl)-4-fluoro-3-hydroxyoxolan-2-yl]ethoxy-hydroxyphosphinothioyl]oxy-5-(hydroxymethyl)oxolan-2-yl]-6H-triazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 5-amino-3-[(2R,3R,5S)-3-[2-[(2R,3R,4S,5R)-5-(7-aminotriazolo[4,5-d]pyrimidin-3-yl)-4-fluoro-3-hydroxyoxolan-2-yl]ethoxy-hydroxyphosphinothioyl]oxy-5-(hydroxymethyl)oxolan-2-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
• PubChem CID: 137149237
• Molecular Formula: C19H24FN12O8PS
• Molecular Weight: 630.52 g/mol
• Exact Mass: 630.13
• IUPAC Name: 5-amino-3-[(2R,3R,5S)-3-[2-[(2R,3R,4S,5R)-5-(7-aminotriazolo[4,5-d]pyrimidin-3-yl)-4-fluoro-3-hydroxyoxolan-2-yl]ethoxy-hydroxyphosphinothioyl]oxy-5-(hydroxymethyl)oxolan-2-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
• SMILES: Nc1nc2c(nnn2[C@@H]2O[C@H](CO)C[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/C19H24FN12O8PS/c20-9-12(34)7(39-18(9)31-14-10(27-29-31)13(21)23-5-24-14)1-2-37-41(36,42)40-8-3-6(4-33)38-17(8)32-15-11(28-30-32)16(35)26-19(22)25-15/h5-9,12,17-18,33-34H,1-4H2,(H,36,42)(H2,21,23,24)(H3,22,25,26,35)/t6-,7+,8+,9-,12+,17+,18+,41?/m0/s1
• InChIKey: GMWWFKXFTAEBBQ-LLJJLKLDSA-N
• XLogP: -2.20
• TPSA: 282.60 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 19
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	630.52
LogP ≤ 5	-2.20
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,3R,5S)-3-[2-[(2R,3R,4S,5R)-5-(7-aminotriazolo[4,5-d]pyrimidin-3-yl)-4-fluoro-3-hydroxyoxolan-2-yl]ethoxy-hydroxyphosphinothioyl]oxy-5-(hydroxymethyl)oxolan-2-yl]-6H-triazolo[4,5-d]pyrimidin-7-one?

The IUPAC name of 5-amino-3-[(2R,3R,5S)-3-[2-[(2R,3R,4S,5R)-5-(7-aminotriazolo[4,5-d]pyrimidin-3-yl)-4-fluoro-3-hydroxyoxolan-2-yl]ethoxy-hydroxyphosphinothioyl]oxy-5-(hydroxymethyl)oxolan-2-yl]-6H-triazolo[4,5-d]pyrimidin-7-one (CID 137149237) is 5-amino-3-[(2R,3R,5S)-3-[2-[(2R,3R,4S,5R)-5-(7-aminotriazolo[4,5-d]pyrimidin-3-yl)-4-fluoro-3-hydroxyoxolan-2-yl]ethoxy-hydroxyphosphinothioyl]oxy-5-(hydroxymethyl)oxolan-2-yl]-6H-triazolo[4,5-d]pyrimidin-7-one.

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

The canonical SMILES for 5-amino-3-[(2R,3R,5S)-3-[2-[(2R,3R,4S,5R)-5-(7-aminotriazolo[4,5-d]pyrimidin-3-yl)-4-fluoro-3-hydroxyoxolan-2-yl]ethoxy-hydroxyphosphinothioyl]oxy-5-(hydroxymethyl)oxolan-2-yl]-6H-triazolo[4,5-d]pyrimidin-7-one is Nc1nc2c(nnn2[C@@H]2O[C@H](CO)C[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,3R,5S)-3-[2-[(2R,3R,4S,5R)-5-(7-aminotriazolo[4,5-d]pyrimidin-3-yl)-4-fluoro-3-hydroxyoxolan-2-yl]ethoxy-hydroxyphosphinothioyl]oxy-5-(hydroxymethyl)oxolan-2-yl]-6H-triazolo[4,5-d]pyrimidin-7-one?

The InChIKey is GMWWFKXFTAEBBQ-LLJJLKLDSA-N. The full InChI is InChI=1S/C19H24FN12O8PS/c20-9-12(34)7(39-18(9)31-14-10(27-29-31)13(21)23-5-24-14)1-2-37-41(36,42)40-8-3-6(4-33)38-17(8)32-15-11(28-30-32)16(35)26-19(22)25-15/h5-9,12,17-18,33-34H,1-4H2,(H,36,42)(H2,21,23,24)(H3,22,25,26,35)/t6-,7+,8+,9-,12+,17+,18+,41?/m0/s1.

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

5-amino-3-[(2R,3R,5S)-3-[2-[(2R,3R,4S,5R)-5-(7-aminotriazolo[4,5-d]pyrimidin-3-yl)-4-fluoro-3-hydroxyoxolan-2-yl]ethoxy-hydroxyphosphinothioyl]oxy-5-(hydroxymethyl)oxolan-2-yl]-6H-triazolo[4,5-d]pyrimidin-7-one has a molecular weight of 630.52 g/mol, XLogP of -2.20, 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,3R,5S)-3-[2-[(2R,3R,4S,5R)-5-(7-aminotriazolo[4,5-d]pyrimidin-3-yl)-4-fluoro-3-hydroxyoxolan-2-yl]ethoxy-hydroxyphosphinothioyl]oxy-5-(hydroxymethyl)oxolan-2-yl]-6H-triazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 137149237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).