5-amino-3-[(2R,3R,4S)-5-[2-[[(2S,3R,5R)-5-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-2-(phosphanyloxymethyl)oxolan-3-yl]methoxy]ethyl]-4-hydroxy-3-sulfanyloxythiolan-2-yl]-6H-triazolo[4,5-d]pyrimidin-7-one

C21H28N11O6PS2 — CID 137123177

About 5-amino-3-[(2R,3R,4S)-5-[2-[[(2S,3R,5R)-5-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-2-(phosphanyloxymethyl)oxolan-3-yl]methoxy]ethyl]-4-hydroxy-3-sulfanyloxythiolan-2-yl]-6H-triazolo[4,5-d]pyrimidin-7-one

5-amino-3-[(2R,3R,4S)-5-[2-[[(2S,3R,5R)-5-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-2-(phosphanyloxymethyl)oxolan-3-yl]methoxy]ethyl]-4-hydroxy-3-sulfanyloxythiolan-2-yl]-6H-triazolo[4,5-d]pyrimidin-7-one (PubChem CID 137123177) has the molecular formula C21H28N11O6PS2 and a molecular weight of 625.63 g/mol. Its IUPAC name is 5-amino-3-[(2R,3R,4S)-5-[2-[[(2S,3R,5R)-5-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-2-(phosphanyloxymethyl)oxolan-3-yl]methoxy]ethyl]-4-hydroxy-3-sulfanyloxythiolan-2-yl]-6H-triazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 5-amino-3-[(2R,3R,4S)-5-[2-[[(2S,3R,5R)-5-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-2-(phosphanyloxymethyl)oxolan-3-yl]methoxy]ethyl]-4-hydroxy-3-sulfanyloxythiolan-2-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
• PubChem CID: 137123177
• Molecular Formula: C21H28N11O6PS2
• Molecular Weight: 625.63 g/mol
• Exact Mass: 625.14
• IUPAC Name: 5-amino-3-[(2R,3R,4S)-5-[2-[[(2S,3R,5R)-5-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-2-(phosphanyloxymethyl)oxolan-3-yl]methoxy]ethyl]-4-hydroxy-3-sulfanyloxythiolan-2-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
• SMILES: Nc1nc2c(nnn2[C@@H]2SC(CCOC[C@H]3C[C@H](c4cnc5c(N)ncnn45)O[C@@H]3COP)[C@@H](O)[C@H]2OS)c(=O)[nH]1
• InChI: InChI=1S/C21H28N11O6PS2/c22-16-18-24-4-9(31(18)26-7-25-16)10-3-8(11(37-10)6-36-39)5-35-2-1-12-14(33)15(38-40)20(41-12)32-17-13(29-30-32)19(34)28-21(23)27-17/h4,7-8,10-12,14-15,20,33,40H,1-3,5-6,39H2,(H2,22,25,26)(H3,23,27,28,34)/t8-,10-,11-,12?,14-,15-,20-/m1/s1
• InChIKey: FNWZQDPVTWFWIN-UYVRQMMZSA-N
• XLogP: -0.32
• TPSA: 228.73 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 18
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.63
LogP ≤ 5	-0.32
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-amino-3-[(2R,3R,4S)-5-[2-[[(2S,3R,5R)-5-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-2-(phosphanyloxymethyl)oxolan-3-yl]methoxy]ethyl]-4-hydroxy-3-sulfanyloxythiolan-2-yl]-6H-triazolo[4,5-d]pyrimidin-7-one?

The IUPAC name of 5-amino-3-[(2R,3R,4S)-5-[2-[[(2S,3R,5R)-5-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-2-(phosphanyloxymethyl)oxolan-3-yl]methoxy]ethyl]-4-hydroxy-3-sulfanyloxythiolan-2-yl]-6H-triazolo[4,5-d]pyrimidin-7-one (CID 137123177) is 5-amino-3-[(2R,3R,4S)-5-[2-[[(2S,3R,5R)-5-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-2-(phosphanyloxymethyl)oxolan-3-yl]methoxy]ethyl]-4-hydroxy-3-sulfanyloxythiolan-2-yl]-6H-triazolo[4,5-d]pyrimidin-7-one.

What is the SMILES notation for 5-amino-3-[(2R,3R,4S)-5-[2-[[(2S,3R,5R)-5-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-2-(phosphanyloxymethyl)oxolan-3-yl]methoxy]ethyl]-4-hydroxy-3-sulfanyloxythiolan-2-yl]-6H-triazolo[4,5-d]pyrimidin-7-one?

The canonical SMILES for 5-amino-3-[(2R,3R,4S)-5-[2-[[(2S,3R,5R)-5-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-2-(phosphanyloxymethyl)oxolan-3-yl]methoxy]ethyl]-4-hydroxy-3-sulfanyloxythiolan-2-yl]-6H-triazolo[4,5-d]pyrimidin-7-one is Nc1nc2c(nnn2[C@@H]2SC(CCOC[C@H]3C[C@H](c4cnc5c(N)ncnn45)O[C@@H]3COP)[C@@H](O)[C@H]2OS)c(=O)[nH]1.

What is the InChIKey of 5-amino-3-[(2R,3R,4S)-5-[2-[[(2S,3R,5R)-5-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-2-(phosphanyloxymethyl)oxolan-3-yl]methoxy]ethyl]-4-hydroxy-3-sulfanyloxythiolan-2-yl]-6H-triazolo[4,5-d]pyrimidin-7-one?

The InChIKey is FNWZQDPVTWFWIN-UYVRQMMZSA-N. The full InChI is InChI=1S/C21H28N11O6PS2/c22-16-18-24-4-9(31(18)26-7-25-16)10-3-8(11(37-10)6-36-39)5-35-2-1-12-14(33)15(38-40)20(41-12)32-17-13(29-30-32)19(34)28-21(23)27-17/h4,7-8,10-12,14-15,20,33,40H,1-3,5-6,39H2,(H2,22,25,26)(H3,23,27,28,34)/t8-,10-,11-,12?,14-,15-,20-/m1/s1.

What are the key properties of 5-amino-3-[(2R,3R,4S)-5-[2-[[(2S,3R,5R)-5-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-2-(phosphanyloxymethyl)oxolan-3-yl]methoxy]ethyl]-4-hydroxy-3-sulfanyloxythiolan-2-yl]-6H-triazolo[4,5-d]pyrimidin-7-one?

5-amino-3-[(2R,3R,4S)-5-[2-[[(2S,3R,5R)-5-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-2-(phosphanyloxymethyl)oxolan-3-yl]methoxy]ethyl]-4-hydroxy-3-sulfanyloxythiolan-2-yl]-6H-triazolo[4,5-d]pyrimidin-7-one has a molecular weight of 625.63 g/mol, XLogP of -0.32, 10 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-3-[(2R,3R,4S)-5-[2-[[(2S,3R,5R)-5-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-2-(phosphanyloxymethyl)oxolan-3-yl]methoxy]ethyl]-4-hydroxy-3-sulfanyloxythiolan-2-yl]-6H-triazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 137123177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).