2-amino-9-[(2R,3R,5R)-3-[[(2R,3R,4S,5R)-5-(6-aminopurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(fluoromethyl)-5-(hydroxymethyl)thiolan-2-yl]-1H-purin-6-one

C21H25F2N10O7PS2 — CID 147653151

About 2-amino-9-[(2R,3R,5R)-3-[[(2R,3R,4S,5R)-5-(6-aminopurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(fluoromethyl)-5-(hydroxymethyl)thiolan-2-yl]-1H-purin-6-one

2-amino-9-[(2R,3R,5R)-3-[[(2R,3R,4S,5R)-5-(6-aminopurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(fluoromethyl)-5-(hydroxymethyl)thiolan-2-yl]-1H-purin-6-one (PubChem CID 147653151) has the molecular formula C21H25F2N10O7PS2 and a molecular weight of 662.60 g/mol. Its IUPAC name is 2-amino-9-[(2R,3R,5R)-3-[[(2R,3R,4S,5R)-5-(6-aminopurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(fluoromethyl)-5-(hydroxymethyl)thiolan-2-yl]-1H-purin-6-one.

Molecular Properties

• Compound Name: 2-amino-9-[(2R,3R,5R)-3-[[(2R,3R,4S,5R)-5-(6-aminopurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(fluoromethyl)-5-(hydroxymethyl)thiolan-2-yl]-1H-purin-6-one
• PubChem CID: 147653151
• Molecular Formula: C21H25F2N10O7PS2
• Molecular Weight: 662.60 g/mol
• Exact Mass: 662.11
• IUPAC Name: 2-amino-9-[(2R,3R,5R)-3-[[(2R,3R,4S,5R)-5-(6-aminopurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(fluoromethyl)-5-(hydroxymethyl)thiolan-2-yl]-1H-purin-6-one
• SMILES: Nc1nc2c(ncn2[C@@H]2S[C@](CO)(CF)C[C@H]2OP(O)(=S)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@@H](F)[C@@H]2O)c(=O)[nH]1
• InChI: InChI=1S/C21H25F2N10O7PS2/c22-3-21(4-34)1-8(19(43-21)33-7-29-12-16(33)30-20(25)31-17(12)36)40-41(37,42)38-2-9-13(35)10(23)18(39-9)32-6-28-11-14(24)26-5-27-15(11)32/h5-10,13,18-19,34-35H,1-4H2,(H,37,42)(H2,24,26,27)(H3,25,30,31,36)/t8-,9-,10+,13-,18-,19-,21+,41?/m1/s1
• InChIKey: GJXFEDASJDBRBT-ATMIECAESA-N
• XLogP: -0.32
• TPSA: 247.59 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 17
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	662.60
LogP ≤ 5	-0.32
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[(2R,3R,5R)-3-[[(2R,3R,4S,5R)-5-(6-aminopurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(fluoromethyl)-5-(hydroxymethyl)thiolan-2-yl]-1H-purin-6-one?

The IUPAC name of 2-amino-9-[(2R,3R,5R)-3-[[(2R,3R,4S,5R)-5-(6-aminopurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(fluoromethyl)-5-(hydroxymethyl)thiolan-2-yl]-1H-purin-6-one (CID 147653151) is 2-amino-9-[(2R,3R,5R)-3-[[(2R,3R,4S,5R)-5-(6-aminopurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(fluoromethyl)-5-(hydroxymethyl)thiolan-2-yl]-1H-purin-6-one.

What is the SMILES notation for 2-amino-9-[(2R,3R,5R)-3-[[(2R,3R,4S,5R)-5-(6-aminopurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(fluoromethyl)-5-(hydroxymethyl)thiolan-2-yl]-1H-purin-6-one?

The canonical SMILES for 2-amino-9-[(2R,3R,5R)-3-[[(2R,3R,4S,5R)-5-(6-aminopurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(fluoromethyl)-5-(hydroxymethyl)thiolan-2-yl]-1H-purin-6-one is Nc1nc2c(ncn2[C@@H]2S[C@](CO)(CF)C[C@H]2OP(O)(=S)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@@H](F)[C@@H]2O)c(=O)[nH]1.

What is the InChIKey of 2-amino-9-[(2R,3R,5R)-3-[[(2R,3R,4S,5R)-5-(6-aminopurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(fluoromethyl)-5-(hydroxymethyl)thiolan-2-yl]-1H-purin-6-one?

The InChIKey is GJXFEDASJDBRBT-ATMIECAESA-N. The full InChI is InChI=1S/C21H25F2N10O7PS2/c22-3-21(4-34)1-8(19(43-21)33-7-29-12-16(33)30-20(25)31-17(12)36)40-41(37,42)38-2-9-13(35)10(23)18(39-9)32-6-28-11-14(24)26-5-27-15(11)32/h5-10,13,18-19,34-35H,1-4H2,(H,37,42)(H2,24,26,27)(H3,25,30,31,36)/t8-,9-,10+,13-,18-,19-,21+,41?/m1/s1.

What are the key properties of 2-amino-9-[(2R,3R,5R)-3-[[(2R,3R,4S,5R)-5-(6-aminopurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(fluoromethyl)-5-(hydroxymethyl)thiolan-2-yl]-1H-purin-6-one?

2-amino-9-[(2R,3R,5R)-3-[[(2R,3R,4S,5R)-5-(6-aminopurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(fluoromethyl)-5-(hydroxymethyl)thiolan-2-yl]-1H-purin-6-one has a molecular weight of 662.60 g/mol, XLogP of -0.32, 9 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-9-[(2R,3R,5R)-3-[[(2R,3R,4S,5R)-5-(6-aminopurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(fluoromethyl)-5-(hydroxymethyl)thiolan-2-yl]-1H-purin-6-one is sourced from PubChem (CID 147653151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).