(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-2-[[[(3R,4R,5R)-5-(6-aminopurin-9-yl)-4-fluorooxolan-3-yl]oxy-sulfanylphosphoryl]oxymethyl]-4-[hydroxy(methoxy)phosphinothioyl]oxyoxolan-3-ol

C20H25FN10O9P2S2 — CID 167219768

About (2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-2-[[[(3R,4R,5R)-5-(6-aminopurin-9-yl)-4-fluorooxolan-3-yl]oxy-sulfanylphosphoryl]oxymethyl]-4-[hydroxy(methoxy)phosphinothioyl]oxyoxolan-3-ol

(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-2-[[[(3R,4R,5R)-5-(6-aminopurin-9-yl)-4-fluorooxolan-3-yl]oxy-sulfanylphosphoryl]oxymethyl]-4-[hydroxy(methoxy)phosphinothioyl]oxyoxolan-3-ol (PubChem CID 167219768) has the molecular formula C20H25FN10O9P2S2 and a molecular weight of 694.56 g/mol. Its IUPAC name is (2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-2-[[[(3R,4R,5R)-5-(6-aminopurin-9-yl)-4-fluorooxolan-3-yl]oxy-sulfanylphosphoryl]oxymethyl]-4-[hydroxy(methoxy)phosphinothioyl]oxyoxolan-3-ol.

Molecular Properties

• Compound Name: (2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-2-[[[(3R,4R,5R)-5-(6-aminopurin-9-yl)-4-fluorooxolan-3-yl]oxy-sulfanylphosphoryl]oxymethyl]-4-[hydroxy(methoxy)phosphinothioyl]oxyoxolan-3-ol
• PubChem CID: 167219768
• Molecular Formula: C20H25FN10O9P2S2
• Molecular Weight: 694.56 g/mol
• Exact Mass: 694.07
• IUPAC Name: (2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-2-[[[(3R,4R,5R)-5-(6-aminopurin-9-yl)-4-fluorooxolan-3-yl]oxy-sulfanylphosphoryl]oxymethyl]-4-[hydroxy(methoxy)phosphinothioyl]oxyoxolan-3-ol
• SMILES: COP(O)(=S)O[C@@H]1[C@H](O)[C@@H](COP(=O)(S)O[C@@H]2CO[C@@H](n3cnc4c(N)ncnc43)[C@@H]2F)O[C@H]1n1cnc2c(N)ncnc21
• InChI: InChI=1S/C20H25FN10O9P2S2/c1-35-41(33,43)40-14-13(32)9(38-20(14)31-7-29-12-16(23)25-5-27-18(12)31)3-37-42(34,44)39-8-2-36-19(10(8)21)30-6-28-11-15(22)24-4-26-17(11)30/h4-10,13-14,19-20,32H,2-3H2,1H3,(H,33,43)(H,34,44)(H2,22,24,26)(H2,23,25,27)/t8-,9-,10-,13-,14-,19-,20-,41?,42?/m1/s1
• InChIKey: OADLDEHTTSAEPO-KHQNSDOWSA-N
• XLogP: 0.64
• TPSA: 252.15 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 19
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	694.56
LogP ≤ 5	0.64
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	19

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 (2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-2-[[[(3R,4R,5R)-5-(6-aminopurin-9-yl)-4-fluorooxolan-3-yl]oxy-sulfanylphosphoryl]oxymethyl]-4-[hydroxy(methoxy)phosphinothioyl]oxyoxolan-3-ol?

The IUPAC name of (2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-2-[[[(3R,4R,5R)-5-(6-aminopurin-9-yl)-4-fluorooxolan-3-yl]oxy-sulfanylphosphoryl]oxymethyl]-4-[hydroxy(methoxy)phosphinothioyl]oxyoxolan-3-ol (CID 167219768) is (2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-2-[[[(3R,4R,5R)-5-(6-aminopurin-9-yl)-4-fluorooxolan-3-yl]oxy-sulfanylphosphoryl]oxymethyl]-4-[hydroxy(methoxy)phosphinothioyl]oxyoxolan-3-ol.

What is the SMILES notation for (2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-2-[[[(3R,4R,5R)-5-(6-aminopurin-9-yl)-4-fluorooxolan-3-yl]oxy-sulfanylphosphoryl]oxymethyl]-4-[hydroxy(methoxy)phosphinothioyl]oxyoxolan-3-ol?

The canonical SMILES for (2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-2-[[[(3R,4R,5R)-5-(6-aminopurin-9-yl)-4-fluorooxolan-3-yl]oxy-sulfanylphosphoryl]oxymethyl]-4-[hydroxy(methoxy)phosphinothioyl]oxyoxolan-3-ol is COP(O)(=S)O[C@@H]1[C@H](O)[C@@H](COP(=O)(S)O[C@@H]2CO[C@@H](n3cnc4c(N)ncnc43)[C@@H]2F)O[C@H]1n1cnc2c(N)ncnc21.

What is the InChIKey of (2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-2-[[[(3R,4R,5R)-5-(6-aminopurin-9-yl)-4-fluorooxolan-3-yl]oxy-sulfanylphosphoryl]oxymethyl]-4-[hydroxy(methoxy)phosphinothioyl]oxyoxolan-3-ol?

The InChIKey is OADLDEHTTSAEPO-KHQNSDOWSA-N. The full InChI is InChI=1S/C20H25FN10O9P2S2/c1-35-41(33,43)40-14-13(32)9(38-20(14)31-7-29-12-16(23)25-5-27-18(12)31)3-37-42(34,44)39-8-2-36-19(10(8)21)30-6-28-11-15(22)24-4-26-17(11)30/h4-10,13-14,19-20,32H,2-3H2,1H3,(H,33,43)(H,34,44)(H2,22,24,26)(H2,23,25,27)/t8-,9-,10-,13-,14-,19-,20-,41?,42?/m1/s1.

What are the key properties of (2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-2-[[[(3R,4R,5R)-5-(6-aminopurin-9-yl)-4-fluorooxolan-3-yl]oxy-sulfanylphosphoryl]oxymethyl]-4-[hydroxy(methoxy)phosphinothioyl]oxyoxolan-3-ol?

(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-2-[[[(3R,4R,5R)-5-(6-aminopurin-9-yl)-4-fluorooxolan-3-yl]oxy-sulfanylphosphoryl]oxymethyl]-4-[hydroxy(methoxy)phosphinothioyl]oxyoxolan-3-ol has a molecular weight of 694.56 g/mol, XLogP of 0.64, 10 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-2-[[[(3R,4R,5R)-5-(6-aminopurin-9-yl)-4-fluorooxolan-3-yl]oxy-sulfanylphosphoryl]oxymethyl]-4-[hydroxy(methoxy)phosphinothioyl]oxyoxolan-3-ol is sourced from PubChem (CID 167219768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).