(2R,3R,4R,5R)-2-[[[(3R,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-4-fluorooxolan-3-yl]oxy-sulfanylphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-[hydroxy(methoxy)phosphinothioyl]oxyoxolan-3-ol

C21H26FN9O9P2S2 — CID 175620888

About (2R,3R,4R,5R)-2-[[[(3R,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-4-fluorooxolan-3-yl]oxy-sulfanylphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-[hydroxy(methoxy)phosphinothioyl]oxyoxolan-3-ol

(2R,3R,4R,5R)-2-[[[(3R,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-4-fluorooxolan-3-yl]oxy-sulfanylphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-[hydroxy(methoxy)phosphinothioyl]oxyoxolan-3-ol (PubChem CID 175620888) has the molecular formula C21H26FN9O9P2S2 and a molecular weight of 693.57 g/mol. Its IUPAC name is (2R,3R,4R,5R)-2-[[[(3R,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-4-fluorooxolan-3-yl]oxy-sulfanylphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-[hydroxy(methoxy)phosphinothioyl]oxyoxolan-3-ol.

Molecular Properties

• Compound Name: (2R,3R,4R,5R)-2-[[[(3R,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-4-fluorooxolan-3-yl]oxy-sulfanylphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-[hydroxy(methoxy)phosphinothioyl]oxyoxolan-3-ol
• PubChem CID: 175620888
• Molecular Formula: C21H26FN9O9P2S2
• Molecular Weight: 693.57 g/mol
• Exact Mass: 693.08
• IUPAC Name: (2R,3R,4R,5R)-2-[[[(3R,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-4-fluorooxolan-3-yl]oxy-sulfanylphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-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)ccnc43)[C@@H]2F)O[C@H]1n1cnc2c(N)ncnc21
• InChI: InChI=1S/C21H26FN9O9P2S2/c1-35-41(33,43)40-16-15(32)11(38-21(16)31-8-29-14-17(24)26-6-27-19(14)31)5-37-42(34,44)39-10-4-36-20(12(10)22)30-7-28-13-9(23)2-3-25-18(13)30/h2-3,6-8,10-12,15-16,20-21,32H,4-5H2,1H3,(H2,23,25)(H,33,43)(H,34,44)(H2,24,26,27)/t10-,11-,12-,15-,16-,20-,21-,41?,42?/m1/s1
• InChIKey: ULCWXBSKYPUSSZ-BBRNLENMSA-N
• XLogP: 1.25
• TPSA: 239.26 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 18
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	693.57
LogP ≤ 5	1.25
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	18

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)-2-[[[(3R,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-4-fluorooxolan-3-yl]oxy-sulfanylphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-[hydroxy(methoxy)phosphinothioyl]oxyoxolan-3-ol?

The IUPAC name of (2R,3R,4R,5R)-2-[[[(3R,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-4-fluorooxolan-3-yl]oxy-sulfanylphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-[hydroxy(methoxy)phosphinothioyl]oxyoxolan-3-ol (CID 175620888) is (2R,3R,4R,5R)-2-[[[(3R,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-4-fluorooxolan-3-yl]oxy-sulfanylphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-[hydroxy(methoxy)phosphinothioyl]oxyoxolan-3-ol.

What is the SMILES notation for (2R,3R,4R,5R)-2-[[[(3R,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-4-fluorooxolan-3-yl]oxy-sulfanylphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-[hydroxy(methoxy)phosphinothioyl]oxyoxolan-3-ol?

The canonical SMILES for (2R,3R,4R,5R)-2-[[[(3R,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-4-fluorooxolan-3-yl]oxy-sulfanylphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-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)ccnc43)[C@@H]2F)O[C@H]1n1cnc2c(N)ncnc21.

What is the InChIKey of (2R,3R,4R,5R)-2-[[[(3R,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-4-fluorooxolan-3-yl]oxy-sulfanylphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-[hydroxy(methoxy)phosphinothioyl]oxyoxolan-3-ol?

The InChIKey is ULCWXBSKYPUSSZ-BBRNLENMSA-N. The full InChI is InChI=1S/C21H26FN9O9P2S2/c1-35-41(33,43)40-16-15(32)11(38-21(16)31-8-29-14-17(24)26-6-27-19(14)31)5-37-42(34,44)39-10-4-36-20(12(10)22)30-7-28-13-9(23)2-3-25-18(13)30/h2-3,6-8,10-12,15-16,20-21,32H,4-5H2,1H3,(H2,23,25)(H,33,43)(H,34,44)(H2,24,26,27)/t10-,11-,12-,15-,16-,20-,21-,41?,42?/m1/s1.

What are the key properties of (2R,3R,4R,5R)-2-[[[(3R,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-4-fluorooxolan-3-yl]oxy-sulfanylphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-[hydroxy(methoxy)phosphinothioyl]oxyoxolan-3-ol?

(2R,3R,4R,5R)-2-[[[(3R,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-4-fluorooxolan-3-yl]oxy-sulfanylphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-[hydroxy(methoxy)phosphinothioyl]oxyoxolan-3-ol has a molecular weight of 693.57 g/mol, XLogP of 1.25, 10 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,4R,5R)-2-[[[(3R,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-4-fluorooxolan-3-yl]oxy-sulfanylphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-[hydroxy(methoxy)phosphinothioyl]oxyoxolan-3-ol is sourced from PubChem (CID 175620888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).