N-[9-[(1R,3R,4R,5S)-4-fluoro-6-[[(2R,3S,4R,5R)-4-fluoro-5-(hydroxymethyl)-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxy-5-hydroxy-2-oxabicyclo[3.1.0]hexan-3-yl]purin-6-yl]benzamide

C31H31F2N10O10PS — CID 137123440

About N-[9-[(1R,3R,4R,5S)-4-fluoro-6-[[(2R,3S,4R,5R)-4-fluoro-5-(hydroxymethyl)-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxy-5-hydroxy-2-oxabicyclo[3.1.0]hexan-3-yl]purin-6-yl]benzamide

N-[9-[(1R,3R,4R,5S)-4-fluoro-6-[[(2R,3S,4R,5R)-4-fluoro-5-(hydroxymethyl)-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxy-5-hydroxy-2-oxabicyclo[3.1.0]hexan-3-yl]purin-6-yl]benzamide (PubChem CID 137123440) has the molecular formula C31H31F2N10O10PS and a molecular weight of 804.69 g/mol. Its IUPAC name is N-[9-[(1R,3R,4R,5S)-4-fluoro-6-[[(2R,3S,4R,5R)-4-fluoro-5-(hydroxymethyl)-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxy-5-hydroxy-2-oxabicyclo[3.1.0]hexan-3-yl]purin-6-yl]benzamide.

Molecular Properties

• Compound Name: N-[9-[(1R,3R,4R,5S)-4-fluoro-6-[[(2R,3S,4R,5R)-4-fluoro-5-(hydroxymethyl)-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxy-5-hydroxy-2-oxabicyclo[3.1.0]hexan-3-yl]purin-6-yl]benzamide
• PubChem CID: 137123440
• Molecular Formula: C31H31F2N10O10PS
• Molecular Weight: 804.69 g/mol
• Exact Mass: 804.17
• IUPAC Name: N-[9-[(1R,3R,4R,5S)-4-fluoro-6-[[(2R,3S,4R,5R)-4-fluoro-5-(hydroxymethyl)-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxy-5-hydroxy-2-oxabicyclo[3.1.0]hexan-3-yl]purin-6-yl]benzamide
• SMILES: CC(C)C(=O)Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](F)[C@H]2OP(O)(=S)OC2[C@H]3O[C@@H](n4cnc5c(NC(=O)c6ccccc6)ncnc54)[C@H](F)[C@@]23O)c(=O)[nH]1
• InChI: InChI=1S/C31H31F2N10O10PS/c1-12(2)25(45)40-30-39-24-17(27(47)41-30)37-11-43(24)28-18(15(32)14(8-44)50-28)52-54(49,55)53-21-20-31(21,48)19(33)29(51-20)42-10-36-16-22(34-9-35-23(16)42)38-26(46)13-6-4-3-5-7-13/h3-7,9-12,14-15,18-21,28-29,44,48H,8H2,1-2H3,(H,49,55)(H,34,35,38,46)(H2,39,40,41,45,47)/t14-,15-,18-,19+,20-,21?,28-,29-,31+,54?/m1/s1
• InChIKey: CXWBRGOWVPQPEL-MAVGCYGWSA-N
• XLogP: 1.00
• TPSA: 262.98 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 17
• Rotatable Bonds: 11
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	804.69
LogP ≤ 5	1.00
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 N-[9-[(1R,3R,4R,5S)-4-fluoro-6-[[(2R,3S,4R,5R)-4-fluoro-5-(hydroxymethyl)-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxy-5-hydroxy-2-oxabicyclo[3.1.0]hexan-3-yl]purin-6-yl]benzamide?

The IUPAC name of N-[9-[(1R,3R,4R,5S)-4-fluoro-6-[[(2R,3S,4R,5R)-4-fluoro-5-(hydroxymethyl)-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxy-5-hydroxy-2-oxabicyclo[3.1.0]hexan-3-yl]purin-6-yl]benzamide (CID 137123440) is N-[9-[(1R,3R,4R,5S)-4-fluoro-6-[[(2R,3S,4R,5R)-4-fluoro-5-(hydroxymethyl)-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxy-5-hydroxy-2-oxabicyclo[3.1.0]hexan-3-yl]purin-6-yl]benzamide.

What is the SMILES notation for N-[9-[(1R,3R,4R,5S)-4-fluoro-6-[[(2R,3S,4R,5R)-4-fluoro-5-(hydroxymethyl)-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxy-5-hydroxy-2-oxabicyclo[3.1.0]hexan-3-yl]purin-6-yl]benzamide?

The canonical SMILES for N-[9-[(1R,3R,4R,5S)-4-fluoro-6-[[(2R,3S,4R,5R)-4-fluoro-5-(hydroxymethyl)-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxy-5-hydroxy-2-oxabicyclo[3.1.0]hexan-3-yl]purin-6-yl]benzamide is CC(C)C(=O)Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](F)[C@H]2OP(O)(=S)OC2[C@H]3O[C@@H](n4cnc5c(NC(=O)c6ccccc6)ncnc54)[C@H](F)[C@@]23O)c(=O)[nH]1.

What is the InChIKey of N-[9-[(1R,3R,4R,5S)-4-fluoro-6-[[(2R,3S,4R,5R)-4-fluoro-5-(hydroxymethyl)-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxy-5-hydroxy-2-oxabicyclo[3.1.0]hexan-3-yl]purin-6-yl]benzamide?

The InChIKey is CXWBRGOWVPQPEL-MAVGCYGWSA-N. The full InChI is InChI=1S/C31H31F2N10O10PS/c1-12(2)25(45)40-30-39-24-17(27(47)41-30)37-11-43(24)28-18(15(32)14(8-44)50-28)52-54(49,55)53-21-20-31(21,48)19(33)29(51-20)42-10-36-16-22(34-9-35-23(16)42)38-26(46)13-6-4-3-5-7-13/h3-7,9-12,14-15,18-21,28-29,44,48H,8H2,1-2H3,(H,49,55)(H,34,35,38,46)(H2,39,40,41,45,47)/t14-,15-,18-,19+,20-,21?,28-,29-,31+,54?/m1/s1.

What are the key properties of N-[9-[(1R,3R,4R,5S)-4-fluoro-6-[[(2R,3S,4R,5R)-4-fluoro-5-(hydroxymethyl)-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxy-5-hydroxy-2-oxabicyclo[3.1.0]hexan-3-yl]purin-6-yl]benzamide?

N-[9-[(1R,3R,4R,5S)-4-fluoro-6-[[(2R,3S,4R,5R)-4-fluoro-5-(hydroxymethyl)-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxy-5-hydroxy-2-oxabicyclo[3.1.0]hexan-3-yl]purin-6-yl]benzamide has a molecular weight of 804.69 g/mol, XLogP of 1.00, 11 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for N-[9-[(1R,3R,4R,5S)-4-fluoro-6-[[(2R,3S,4R,5R)-4-fluoro-5-(hydroxymethyl)-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxy-5-hydroxy-2-oxabicyclo[3.1.0]hexan-3-yl]purin-6-yl]benzamide is sourced from PubChem (CID 137123440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).