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

C50H61F4N22O21P4S4- — CID 153444361

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

1-[(2R,4S,5R)-5-[[[(4R,5R)-5-(6-amino-7,8-dihydropurin-9-yl)-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-sulfidophosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-fluorooxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-fluorooxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione (PubChem CID 153444361) has the molecular formula C50H61F4N22O21P4S4- and a molecular weight of 1634.33 g/mol. Its IUPAC name is 1-[(2R,4S,5R)-5-[[[(4R,5R)-5-(6-amino-7,8-dihydropurin-9-yl)-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-sulfidophosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-fluorooxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-fluorooxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 1-[(2R,4S,5R)-5-[[[(4R,5R)-5-(6-amino-7,8-dihydropurin-9-yl)-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-sulfidophosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-fluorooxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-fluorooxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
• PubChem CID: 153444361
• Molecular Formula: C50H61F4N22O21P4S4-
• Molecular Weight: 1634.33 g/mol
• Exact Mass: 1633.22
• IUPAC Name: 1-[(2R,4S,5R)-5-[[[(4R,5R)-5-(6-amino-7,8-dihydropurin-9-yl)-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-sulfidophosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-fluorooxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-fluorooxolan-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)OC3C(COP(O)(=S)OC4[C@@H](F)[C@H](n5cnc6c(N)ncnc65)O[C@@H]4COP(=O)([S-])OC4[C@@H](F)[C@H](N5CNc6c(N)ncnc65)O[C@@H]4COP(O)(=S)OC4[C@@H](F)[C@H](n5cnc6c(N)ncnc65)O[C@@H]4CO)O[C@@H](N4CNc5c(N)ncnc54)[C@@H]3F)O2)c(=O)[nH]c1=O
• InChI: InChI=1S/C50H62F4N22O21P4S4/c1-17-3-72(50(80)71-45(17)79)24-2-18(78)20(89-24)5-85-98(81,102)95-34-22(92-47(26(34)52)74-14-68-30-38(56)60-10-64-42(30)74)7-87-100(83,104)97-36-23(93-49(28(36)54)76-16-70-32-40(58)62-12-66-44(32)76)8-88-101(84,105)96-35-21(91-48(27(35)53)75-15-69-31-39(57)61-11-65-43(31)75)6-86-99(82,103)94-33-19(4-77)90-46(25(33)51)73-13-67-29-37(55)59-9-63-41(29)73/h3,9-13,16,18-28,33-36,46-49,68-69,77-78H,2,4-8,14-15H2,1H3,(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)/p-1/t18-,19+,20+,21+,22?,23+,24+,25+,26+,27+,28+,33?,34?,35?,36?,46+,47+,48+,49+,98?,99?,100?,101?/m0/s1
• InChIKey: BLVJYGRHCFAYFU-AHVHHYIQSA-M
• XLogP: -0.64
• TPSA: 566.45 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 43
• Rotatable Bonds: 26
• Heavy Atoms: 105
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1634.33
LogP ≤ 5	-0.64
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	43

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 1-[(2R,4S,5R)-5-[[[(4R,5R)-5-(6-amino-7,8-dihydropurin-9-yl)-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-sulfidophosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-fluorooxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-fluorooxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione (CID 153444361) is 1-[(2R,4S,5R)-5-[[[(4R,5R)-5-(6-amino-7,8-dihydropurin-9-yl)-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-sulfidophosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-fluorooxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-fluorooxolan-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-[[[(4R,5R)-5-(6-amino-7,8-dihydropurin-9-yl)-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-sulfidophosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-fluorooxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-fluorooxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione?

The canonical SMILES for 1-[(2R,4S,5R)-5-[[[(4R,5R)-5-(6-amino-7,8-dihydropurin-9-yl)-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-sulfidophosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-fluorooxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-fluorooxolan-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)OC3C(COP(O)(=S)OC4[C@@H](F)[C@H](n5cnc6c(N)ncnc65)O[C@@H]4COP(=O)([S-])OC4[C@@H](F)[C@H](N5CNc6c(N)ncnc65)O[C@@H]4COP(O)(=S)OC4[C@@H](F)[C@H](n5cnc6c(N)ncnc65)O[C@@H]4CO)O[C@@H](N4CNc5c(N)ncnc54)[C@@H]3F)O2)c(=O)[nH]c1=O.

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

The InChIKey is BLVJYGRHCFAYFU-AHVHHYIQSA-M. The full InChI is InChI=1S/C50H62F4N22O21P4S4/c1-17-3-72(50(80)71-45(17)79)24-2-18(78)20(89-24)5-85-98(81,102)95-34-22(92-47(26(34)52)74-14-68-30-38(56)60-10-64-42(30)74)7-87-100(83,104)97-36-23(93-49(28(36)54)76-16-70-32-40(58)62-12-66-44(32)76)8-88-101(84,105)96-35-21(91-48(27(35)53)75-15-69-31-39(57)61-11-65-43(31)75)6-86-99(82,103)94-33-19(4-77)90-46(25(33)51)73-13-67-29-37(55)59-9-63-41(29)73/h3,9-13,16,18-28,33-36,46-49,68-69,77-78H,2,4-8,14-15H2,1H3,(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)/p-1/t18-,19+,20+,21+,22?,23+,24+,25+,26+,27+,28+,33?,34?,35?,36?,46+,47+,48+,49+,98?,99?,100?,101?/m0/s1.

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

1-[(2R,4S,5R)-5-[[[(4R,5R)-5-(6-amino-7,8-dihydropurin-9-yl)-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-sulfidophosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-fluorooxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-fluorooxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione has a molecular weight of 1634.33 g/mol, XLogP of -0.64, 26 rotatable bonds, 12 hydrogen bond donors, and 43 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R,4S,5R)-5-[[[(4R,5R)-5-(6-amino-7,8-dihydropurin-9-yl)-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-sulfidophosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-fluorooxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-fluorooxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione is sourced from PubChem (CID 153444361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).