1-[(2R,4S,5R)-5-[[[(2R,4R,5R)-2-[[[(2R,4R,5R)-2-[[[(2R,4R,5R)-5-(6-amino-7,8-dihydropurin-9-yl)-2-[[[(2R,4R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-fluorooxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(6-aminopurin-9-yl)-4-fluorooxolan-3-yl]oxy-sulfanylphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-methyloxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione

C51H63F3N22O21P4S4 — CID 174110348

About 1-[(2R,4S,5R)-5-[[[(2R,4R,5R)-2-[[[(2R,4R,5R)-2-[[[(2R,4R,5R)-5-(6-amino-7,8-dihydropurin-9-yl)-2-[[[(2R,4R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-fluorooxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(6-aminopurin-9-yl)-4-fluorooxolan-3-yl]oxy-sulfanylphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-methyloxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione

1-[(2R,4S,5R)-5-[[[(2R,4R,5R)-2-[[[(2R,4R,5R)-2-[[[(2R,4R,5R)-5-(6-amino-7,8-dihydropurin-9-yl)-2-[[[(2R,4R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-fluorooxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(6-aminopurin-9-yl)-4-fluorooxolan-3-yl]oxy-sulfanylphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-methyloxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione (PubChem CID 174110348) has the molecular formula C51H63F3N22O21P4S4 and a molecular weight of 1629.36 g/mol. Its IUPAC name is 1-[(2R,4S,5R)-5-[[[(2R,4R,5R)-2-[[[(2R,4R,5R)-2-[[[(2R,4R,5R)-5-(6-amino-7,8-dihydropurin-9-yl)-2-[[[(2R,4R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-fluorooxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(6-aminopurin-9-yl)-4-fluorooxolan-3-yl]oxy-sulfanylphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-methyloxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 1-[(2R,4S,5R)-5-[[[(2R,4R,5R)-2-[[[(2R,4R,5R)-2-[[[(2R,4R,5R)-5-(6-amino-7,8-dihydropurin-9-yl)-2-[[[(2R,4R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-fluorooxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(6-aminopurin-9-yl)-4-fluorooxolan-3-yl]oxy-sulfanylphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-methyloxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
• PubChem CID: 174110348
• Molecular Formula: C51H63F3N22O21P4S4
• Molecular Weight: 1629.36 g/mol
• Exact Mass: 1628.23
• IUPAC Name: 1-[(2R,4S,5R)-5-[[[(2R,4R,5R)-2-[[[(2R,4R,5R)-2-[[[(2R,4R,5R)-5-(6-amino-7,8-dihydropurin-9-yl)-2-[[[(2R,4R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-fluorooxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(6-aminopurin-9-yl)-4-fluorooxolan-3-yl]oxy-sulfanylphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-methyloxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
• SMILES: Cc1cn([C@H]2C[C@H](O)[C@@H](COP(O)(=S)OC3[C@@H](C)[C@H](n4cnc5c(N)ncnc54)O[C@@H]3COP(=O)(S)OC3[C@@H](F)[C@H](n4cnc5c(N)ncnc54)O[C@@H]3COP(O)(=S)OC3[C@@H](F)[C@H](N4CNc5c(N)ncnc54)O[C@@H]3COP(O)(=S)OC3[C@@H](F)[C@H](n4cnc5c(N)ncnc54)O[C@@H]3CO)O2)c(=O)[nH]c1=O
• InChI: InChI=1S/C51H63F3N22O21P4S4/c1-18-4-72(51(80)71-46(18)79)26-3-20(78)22(89-26)6-85-98(81,102)94-34-19(2)47(73-14-67-30-38(55)59-10-63-42(30)73)91-23(34)7-86-100(83,104)96-36-25(93-49(28(36)53)75-16-69-32-40(57)61-12-65-44(32)75)9-88-101(84,105)97-37-24(92-50(29(37)54)76-17-70-33-41(58)62-13-66-45(33)76)8-87-99(82,103)95-35-21(5-77)90-48(27(35)52)74-15-68-31-39(56)60-11-64-43(31)74/h4,10-16,19-29,34-37,47-50,70,77-78H,3,5-9,17H2,1-2H3,(H,81,102)(H,82,103)(H,83,104)(H,84,105)(H2,55,59,63)(H2,56,60,64)(H2,57,61,65)(H2,58,62,66)(H,71,79,80)/t19-,20+,21-,22-,23-,24-,25-,26-,27-,28-,29-,34?,35?,36?,37?,47-,48-,49-,50-,98?,99?,100?,101?/m1/s1
• InChIKey: FWWZQXVFYFHZQR-FOSOKSHQSA-N
• XLogP: 0.38
• TPSA: 569.00 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 42
• Rotatable Bonds: 26
• Heavy Atoms: 105
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1629.36
LogP ≤ 5	0.38
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	42

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,4S,5R)-5-[[[(2R,4R,5R)-2-[[[(2R,4R,5R)-2-[[[(2R,4R,5R)-5-(6-amino-7,8-dihydropurin-9-yl)-2-[[[(2R,4R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-fluorooxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(6-aminopurin-9-yl)-4-fluorooxolan-3-yl]oxy-sulfanylphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-methyloxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione?

The IUPAC name of 1-[(2R,4S,5R)-5-[[[(2R,4R,5R)-2-[[[(2R,4R,5R)-2-[[[(2R,4R,5R)-5-(6-amino-7,8-dihydropurin-9-yl)-2-[[[(2R,4R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-fluorooxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(6-aminopurin-9-yl)-4-fluorooxolan-3-yl]oxy-sulfanylphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-methyloxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione (CID 174110348) is 1-[(2R,4S,5R)-5-[[[(2R,4R,5R)-2-[[[(2R,4R,5R)-2-[[[(2R,4R,5R)-5-(6-amino-7,8-dihydropurin-9-yl)-2-[[[(2R,4R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-fluorooxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(6-aminopurin-9-yl)-4-fluorooxolan-3-yl]oxy-sulfanylphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-methyloxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione.

What is the SMILES notation for 1-[(2R,4S,5R)-5-[[[(2R,4R,5R)-2-[[[(2R,4R,5R)-2-[[[(2R,4R,5R)-5-(6-amino-7,8-dihydropurin-9-yl)-2-[[[(2R,4R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-fluorooxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(6-aminopurin-9-yl)-4-fluorooxolan-3-yl]oxy-sulfanylphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-methyloxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione?

The canonical SMILES for 1-[(2R,4S,5R)-5-[[[(2R,4R,5R)-2-[[[(2R,4R,5R)-2-[[[(2R,4R,5R)-5-(6-amino-7,8-dihydropurin-9-yl)-2-[[[(2R,4R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-fluorooxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(6-aminopurin-9-yl)-4-fluorooxolan-3-yl]oxy-sulfanylphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-methyloxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione is Cc1cn([C@H]2C[C@H](O)[C@@H](COP(O)(=S)OC3[C@@H](C)[C@H](n4cnc5c(N)ncnc54)O[C@@H]3COP(=O)(S)OC3[C@@H](F)[C@H](n4cnc5c(N)ncnc54)O[C@@H]3COP(O)(=S)OC3[C@@H](F)[C@H](N4CNc5c(N)ncnc54)O[C@@H]3COP(O)(=S)OC3[C@@H](F)[C@H](n4cnc5c(N)ncnc54)O[C@@H]3CO)O2)c(=O)[nH]c1=O.

What is the InChIKey of 1-[(2R,4S,5R)-5-[[[(2R,4R,5R)-2-[[[(2R,4R,5R)-2-[[[(2R,4R,5R)-5-(6-amino-7,8-dihydropurin-9-yl)-2-[[[(2R,4R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-fluorooxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(6-aminopurin-9-yl)-4-fluorooxolan-3-yl]oxy-sulfanylphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-methyloxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione?

The InChIKey is FWWZQXVFYFHZQR-FOSOKSHQSA-N. The full InChI is InChI=1S/C51H63F3N22O21P4S4/c1-18-4-72(51(80)71-46(18)79)26-3-20(78)22(89-26)6-85-98(81,102)94-34-19(2)47(73-14-67-30-38(55)59-10-63-42(30)73)91-23(34)7-86-100(83,104)96-36-25(93-49(28(36)53)75-16-69-32-40(57)61-12-65-44(32)75)9-88-101(84,105)97-37-24(92-50(29(37)54)76-17-70-33-41(58)62-13-66-45(33)76)8-87-99(82,103)95-35-21(5-77)90-48(27(35)52)74-15-68-31-39(56)60-11-64-43(31)74/h4,10-16,19-29,34-37,47-50,70,77-78H,3,5-9,17H2,1-2H3,(H,81,102)(H,82,103)(H,83,104)(H,84,105)(H2,55,59,63)(H2,56,60,64)(H2,57,61,65)(H2,58,62,66)(H,71,79,80)/t19-,20+,21-,22-,23-,24-,25-,26-,27-,28-,29-,34?,35?,36?,37?,47-,48-,49-,50-,98?,99?,100?,101?/m1/s1.

What are the key properties of 1-[(2R,4S,5R)-5-[[[(2R,4R,5R)-2-[[[(2R,4R,5R)-2-[[[(2R,4R,5R)-5-(6-amino-7,8-dihydropurin-9-yl)-2-[[[(2R,4R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-fluorooxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(6-aminopurin-9-yl)-4-fluorooxolan-3-yl]oxy-sulfanylphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-methyloxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione?

1-[(2R,4S,5R)-5-[[[(2R,4R,5R)-2-[[[(2R,4R,5R)-2-[[[(2R,4R,5R)-5-(6-amino-7,8-dihydropurin-9-yl)-2-[[[(2R,4R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-fluorooxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(6-aminopurin-9-yl)-4-fluorooxolan-3-yl]oxy-sulfanylphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-methyloxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione has a molecular weight of 1629.36 g/mol, XLogP of 0.38, 26 rotatable bonds, 12 hydrogen bond donors, and 42 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R,4S,5R)-5-[[[(2R,4R,5R)-2-[[[(2R,4R,5R)-2-[[[(2R,4R,5R)-5-(6-amino-7,8-dihydropurin-9-yl)-2-[[[(2R,4R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-fluorooxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(6-aminopurin-9-yl)-4-fluorooxolan-3-yl]oxy-sulfanylphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-methyloxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione is sourced from PubChem (CID 174110348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).