9-[(2R,3R,4R,5S)-5-[[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-methoxy-2-[[propan-2-yloxy(sulfanyl)phosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-3-methoxy-4-methyloxolan-2-yl]purin-6-amine

C26H38N10O10P2S2 — CID 137194165

About 9-[(2R,3R,4R,5S)-5-[[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-methoxy-2-[[propan-2-yloxy(sulfanyl)phosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-3-methoxy-4-methyloxolan-2-yl]purin-6-amine

9-[(2R,3R,4R,5S)-5-[[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-methoxy-2-[[propan-2-yloxy(sulfanyl)phosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-3-methoxy-4-methyloxolan-2-yl]purin-6-amine (PubChem CID 137194165) has the molecular formula C26H38N10O10P2S2 and a molecular weight of 776.73 g/mol. Its IUPAC name is 9-[(2R,3R,4R,5S)-5-[[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-methoxy-2-[[propan-2-yloxy(sulfanyl)phosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-3-methoxy-4-methyloxolan-2-yl]purin-6-amine.

Molecular Properties

• Compound Name: 9-[(2R,3R,4R,5S)-5-[[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-methoxy-2-[[propan-2-yloxy(sulfanyl)phosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-3-methoxy-4-methyloxolan-2-yl]purin-6-amine
• PubChem CID: 137194165
• Molecular Formula: C26H38N10O10P2S2
• Molecular Weight: 776.73 g/mol
• Exact Mass: 776.17
• IUPAC Name: 9-[(2R,3R,4R,5S)-5-[[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-methoxy-2-[[propan-2-yloxy(sulfanyl)phosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-3-methoxy-4-methyloxolan-2-yl]purin-6-amine
• SMILES: CO[C@@H]1[C@H](C)[C@@H](COP(O)(=S)O[C@H]2[C@@H](OC)[C@H](n3cnc4c(N)ncnc43)O[C@@H]2COP(=O)(S)OC(C)C)O[C@H]1n1cnc2c(N)ncnc21
• InChI: InChI=1S/C26H38N10O10P2S2/c1-12(2)45-47(37,49)42-7-15-19(20(40-5)26(44-15)36-11-34-17-22(28)30-9-32-24(17)36)46-48(38,50)41-6-14-13(3)18(39-4)25(43-14)35-10-33-16-21(27)29-8-31-23(16)35/h8-15,18-20,25-26H,6-7H2,1-5H3,(H,37,49)(H,38,50)(H2,27,29,31)(H2,28,30,32)/t13-,14-,15-,18-,19-,20-,25-,26-,47?,48?/m1/s1
• InChIKey: PHEDUWYVXORYMU-XOZBXSACSA-N
• XLogP: 2.39
• TPSA: 250.38 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 20
• Rotatable Bonds: 14
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	776.73
LogP ≤ 5	2.39
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	20

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 9-[(2R,3R,4R,5S)-5-[[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-methoxy-2-[[propan-2-yloxy(sulfanyl)phosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-3-methoxy-4-methyloxolan-2-yl]purin-6-amine?

The IUPAC name of 9-[(2R,3R,4R,5S)-5-[[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-methoxy-2-[[propan-2-yloxy(sulfanyl)phosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-3-methoxy-4-methyloxolan-2-yl]purin-6-amine (CID 137194165) is 9-[(2R,3R,4R,5S)-5-[[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-methoxy-2-[[propan-2-yloxy(sulfanyl)phosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-3-methoxy-4-methyloxolan-2-yl]purin-6-amine.

What is the SMILES notation for 9-[(2R,3R,4R,5S)-5-[[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-methoxy-2-[[propan-2-yloxy(sulfanyl)phosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-3-methoxy-4-methyloxolan-2-yl]purin-6-amine?

The canonical SMILES for 9-[(2R,3R,4R,5S)-5-[[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-methoxy-2-[[propan-2-yloxy(sulfanyl)phosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-3-methoxy-4-methyloxolan-2-yl]purin-6-amine is CO[C@@H]1[C@H](C)[C@@H](COP(O)(=S)O[C@H]2[C@@H](OC)[C@H](n3cnc4c(N)ncnc43)O[C@@H]2COP(=O)(S)OC(C)C)O[C@H]1n1cnc2c(N)ncnc21.

What is the InChIKey of 9-[(2R,3R,4R,5S)-5-[[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-methoxy-2-[[propan-2-yloxy(sulfanyl)phosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-3-methoxy-4-methyloxolan-2-yl]purin-6-amine?

The InChIKey is PHEDUWYVXORYMU-XOZBXSACSA-N. The full InChI is InChI=1S/C26H38N10O10P2S2/c1-12(2)45-47(37,49)42-7-15-19(20(40-5)26(44-15)36-11-34-17-22(28)30-9-32-24(17)36)46-48(38,50)41-6-14-13(3)18(39-4)25(43-14)35-10-33-16-21(27)29-8-31-23(16)35/h8-15,18-20,25-26H,6-7H2,1-5H3,(H,37,49)(H,38,50)(H2,27,29,31)(H2,28,30,32)/t13-,14-,15-,18-,19-,20-,25-,26-,47?,48?/m1/s1.

What are the key properties of 9-[(2R,3R,4R,5S)-5-[[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-methoxy-2-[[propan-2-yloxy(sulfanyl)phosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-3-methoxy-4-methyloxolan-2-yl]purin-6-amine?

9-[(2R,3R,4R,5S)-5-[[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-methoxy-2-[[propan-2-yloxy(sulfanyl)phosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-3-methoxy-4-methyloxolan-2-yl]purin-6-amine has a molecular weight of 776.73 g/mol, XLogP of 2.39, 14 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[(2R,3R,4R,5S)-5-[[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-methoxy-2-[[propan-2-yloxy(sulfanyl)phosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-3-methoxy-4-methyloxolan-2-yl]purin-6-amine is sourced from PubChem (CID 137194165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).