[(2S)-2-[(3S,4S,6S)-5-acetyloxy-6-[[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl]oxy-3,4-dimethyloxan-2-yl]-2-fluoroethyl] acetate;[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] [(2S,4S,5S)-6-[(1S)-1-fluoro-2-hydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate

C40H60F2N10O28P4S2 — CID 157130961

About [(2S)-2-[(3S,4S,6S)-5-acetyloxy-6-[[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl]oxy-3,4-dimethyloxan-2-yl]-2-fluoroethyl] acetate;[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] [(2S,4S,5S)-6-[(1S)-1-fluoro-2-hydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate

[(2S)-2-[(3S,4S,6S)-5-acetyloxy-6-[[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl]oxy-3,4-dimethyloxan-2-yl]-2-fluoroethyl] acetate;[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] [(2S,4S,5S)-6-[(1S)-1-fluoro-2-hydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate (PubChem CID 157130961) has the molecular formula C40H60F2N10O28P4S2 and a molecular weight of 1354.99 g/mol. Its IUPAC name is [(2S)-2-[(3S,4S,6S)-5-acetyloxy-6-[[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl]oxy-3,4-dimethyloxan-2-yl]-2-fluoroethyl] acetate;[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] [(2S,4S,5S)-6-[(1S)-1-fluoro-2-hydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate.

Molecular Properties

• Compound Name: [(2S)-2-[(3S,4S,6S)-5-acetyloxy-6-[[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl]oxy-3,4-dimethyloxan-2-yl]-2-fluoroethyl] acetate;[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] [(2S,4S,5S)-6-[(1S)-1-fluoro-2-hydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate
• PubChem CID: 157130961
• Molecular Formula: C40H60F2N10O28P4S2
• Molecular Weight: 1354.99 g/mol
• Exact Mass: 1354.19
• IUPAC Name: [(2S)-2-[(3S,4S,6S)-5-acetyloxy-6-[[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl]oxy-3,4-dimethyloxan-2-yl]-2-fluoroethyl] acetate;[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] [(2S,4S,5S)-6-[(1S)-1-fluoro-2-hydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate
• SMILES: CC(=O)OC[C@H](F)C1O[C@@H](OP(=O)(O)OP(O)(=S)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@@H](O)C2O)C(OC(C)=O)[C@@H](C)[C@@H]1C.Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(O)(=S)OP(=O)(O)O[C@@H]2OC([C@@H](F)CO)[C@@H](O)[C@H](O)C2O)C(O)[C@@H]1O
• InChI: InChI=1S/C23H34FN5O14P2S.C17H26FN5O14P2S/c1-9-10(2)19(39-12(4)31)23(41-18(9)13(24)5-37-11(3)30)42-44(34,35)43-45(36,46)38-6-14-16(32)17(33)22(40-14)29-8-28-15-20(25)26-7-27-21(15)29;18-5(1-24)13-10(27)9(26)12(29)17(35-13)36-38(30,31)37-39(32,40)33-2-6-8(25)11(28)16(34-6)23-4-22-7-14(19)20-3-21-15(7)23/h7-10,13-14,16-19,22-23,32-33H,5-6H2,1-4H3,(H,34,35)(H,36,46)(H2,25,26,27);3-6,8-13,16-17,24-29H,1-2H2,(H,30,31)(H,32,40)(H2,19,20,21)/t9-,10-,13-,14+,16?,17-,18?,19?,22+,23-,45?;5-,6+,8?,9-,10-,11-,12?,13?,16+,17-,39?/m00/s1
• InChIKey: AJBKABVJNZLCTD-JJKGEWMOSA-N
• XLogP: -3.24
• TPSA: 561.04 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 36
• Rotatable Bonds: 22
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1354.99
LogP ≤ 5	-3.24
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	36

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[(3S,4S,6S)-5-acetyloxy-6-[[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl]oxy-3,4-dimethyloxan-2-yl]-2-fluoroethyl] acetate;[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] [(2S,4S,5S)-6-[(1S)-1-fluoro-2-hydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate?

The IUPAC name of [(2S)-2-[(3S,4S,6S)-5-acetyloxy-6-[[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl]oxy-3,4-dimethyloxan-2-yl]-2-fluoroethyl] acetate;[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] [(2S,4S,5S)-6-[(1S)-1-fluoro-2-hydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate (CID 157130961) is [(2S)-2-[(3S,4S,6S)-5-acetyloxy-6-[[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl]oxy-3,4-dimethyloxan-2-yl]-2-fluoroethyl] acetate;[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] [(2S,4S,5S)-6-[(1S)-1-fluoro-2-hydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate.

What is the SMILES notation for [(2S)-2-[(3S,4S,6S)-5-acetyloxy-6-[[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl]oxy-3,4-dimethyloxan-2-yl]-2-fluoroethyl] acetate;[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] [(2S,4S,5S)-6-[(1S)-1-fluoro-2-hydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate?

The canonical SMILES for [(2S)-2-[(3S,4S,6S)-5-acetyloxy-6-[[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl]oxy-3,4-dimethyloxan-2-yl]-2-fluoroethyl] acetate;[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] [(2S,4S,5S)-6-[(1S)-1-fluoro-2-hydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate is CC(=O)OC[C@H](F)C1O[C@@H](OP(=O)(O)OP(O)(=S)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@@H](O)C2O)C(OC(C)=O)[C@@H](C)[C@@H]1C.Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(O)(=S)OP(=O)(O)O[C@@H]2OC([C@@H](F)CO)[C@@H](O)[C@H](O)C2O)C(O)[C@@H]1O.

What is the InChIKey of [(2S)-2-[(3S,4S,6S)-5-acetyloxy-6-[[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl]oxy-3,4-dimethyloxan-2-yl]-2-fluoroethyl] acetate;[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] [(2S,4S,5S)-6-[(1S)-1-fluoro-2-hydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate?

The InChIKey is AJBKABVJNZLCTD-JJKGEWMOSA-N. The full InChI is InChI=1S/C23H34FN5O14P2S.C17H26FN5O14P2S/c1-9-10(2)19(39-12(4)31)23(41-18(9)13(24)5-37-11(3)30)42-44(34,35)43-45(36,46)38-6-14-16(32)17(33)22(40-14)29-8-28-15-20(25)26-7-27-21(15)29;18-5(1-24)13-10(27)9(26)12(29)17(35-13)36-38(30,31)37-39(32,40)33-2-6-8(25)11(28)16(34-6)23-4-22-7-14(19)20-3-21-15(7)23/h7-10,13-14,16-19,22-23,32-33H,5-6H2,1-4H3,(H,34,35)(H,36,46)(H2,25,26,27);3-6,8-13,16-17,24-29H,1-2H2,(H,30,31)(H,32,40)(H2,19,20,21)/t9-,10-,13-,14+,16?,17-,18?,19?,22+,23-,45?;5-,6+,8?,9-,10-,11-,12?,13?,16+,17-,39?/m00/s1.

What are the key properties of [(2S)-2-[(3S,4S,6S)-5-acetyloxy-6-[[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl]oxy-3,4-dimethyloxan-2-yl]-2-fluoroethyl] acetate;[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] [(2S,4S,5S)-6-[(1S)-1-fluoro-2-hydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate?

[(2S)-2-[(3S,4S,6S)-5-acetyloxy-6-[[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl]oxy-3,4-dimethyloxan-2-yl]-2-fluoroethyl] acetate;[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] [(2S,4S,5S)-6-[(1S)-1-fluoro-2-hydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate has a molecular weight of 1354.99 g/mol, XLogP of -3.24, 22 rotatable bonds, 14 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-[(3S,4S,6S)-5-acetyloxy-6-[[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl]oxy-3,4-dimethyloxan-2-yl]-2-fluoroethyl] acetate;[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] [(2S,4S,5S)-6-[(1S)-1-fluoro-2-hydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate is sourced from PubChem (CID 157130961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).