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

C22H28FN10O8PS2 — CID 137149400

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

2-amino-9-[(2R,3R,5S)-3-[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(fluoromethyl)-5-(hydroxymethyl)thiolan-2-yl]-1H-purin-6-one (PubChem CID 137149400) has the molecular formula C22H28FN10O8PS2 and a molecular weight of 674.63 g/mol. Its IUPAC name is 2-amino-9-[(2R,3R,5S)-3-[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-methoxyoxolan-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,5S)-3-[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(fluoromethyl)-5-(hydroxymethyl)thiolan-2-yl]-1H-purin-6-one
• PubChem CID: 137149400
• Molecular Formula: C22H28FN10O8PS2
• Molecular Weight: 674.63 g/mol
• Exact Mass: 674.13
• IUPAC Name: 2-amino-9-[(2R,3R,5S)-3-[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(fluoromethyl)-5-(hydroxymethyl)thiolan-2-yl]-1H-purin-6-one
• SMILES: CO[C@@H]1[C@H](O)[C@@H](COP(O)(=S)O[C@@H]2C[C@](CO)(CF)S[C@H]2n2cnc3c(=O)[nH]c(N)nc32)O[C@H]1n1cnc2c(N)ncnc21
• InChI: InChI=1S/C22H28FN10O8PS2/c1-38-14-13(35)10(40-19(14)32-7-28-11-15(24)26-6-27-16(11)32)3-39-42(37,43)41-9-2-22(4-23,5-34)44-20(9)33-8-29-12-17(33)30-21(25)31-18(12)36/h6-10,13-14,19-20,34-35H,2-5H2,1H3,(H,37,43)(H2,24,26,27)(H3,25,30,31,36)/t9-,10-,13-,14-,19-,20-,22-,42?/m1/s1
• InChIKey: URJJPGSXDAATEV-MJGQVDAVSA-N
• XLogP: -0.65
• TPSA: 256.82 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 18
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	674.63
LogP ≤ 5	-0.65
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	18

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,5S)-3-[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-methoxyoxolan-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,5S)-3-[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(fluoromethyl)-5-(hydroxymethyl)thiolan-2-yl]-1H-purin-6-one (CID 137149400) is 2-amino-9-[(2R,3R,5S)-3-[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-methoxyoxolan-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,5S)-3-[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-methoxyoxolan-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,5S)-3-[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(fluoromethyl)-5-(hydroxymethyl)thiolan-2-yl]-1H-purin-6-one is CO[C@@H]1[C@H](O)[C@@H](COP(O)(=S)O[C@@H]2C[C@](CO)(CF)S[C@H]2n2cnc3c(=O)[nH]c(N)nc32)O[C@H]1n1cnc2c(N)ncnc21.

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

The InChIKey is URJJPGSXDAATEV-MJGQVDAVSA-N. The full InChI is InChI=1S/C22H28FN10O8PS2/c1-38-14-13(35)10(40-19(14)32-7-28-11-15(24)26-6-27-16(11)32)3-39-42(37,43)41-9-2-22(4-23,5-34)44-20(9)33-8-29-12-17(33)30-21(25)31-18(12)36/h6-10,13-14,19-20,34-35H,2-5H2,1H3,(H,37,43)(H2,24,26,27)(H3,25,30,31,36)/t9-,10-,13-,14-,19-,20-,22-,42?/m1/s1.

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

2-amino-9-[(2R,3R,5S)-3-[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(fluoromethyl)-5-(hydroxymethyl)thiolan-2-yl]-1H-purin-6-one has a molecular weight of 674.63 g/mol, XLogP of -0.65, 10 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-9-[(2R,3R,5S)-3-[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(fluoromethyl)-5-(hydroxymethyl)thiolan-2-yl]-1H-purin-6-one is sourced from PubChem (CID 137149400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).