(2R,5R)-5-(6-aminopurin-9-yl)-2-[[[(2R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-ol

C21H26N9O7PS — CID 58932302

About (2R,5R)-5-(6-aminopurin-9-yl)-2-[[[(2R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-ol

(2R,5R)-5-(6-aminopurin-9-yl)-2-[[[(2R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-ol (PubChem CID 58932302) has the molecular formula C21H26N9O7PS and a molecular weight of 579.54 g/mol. Its IUPAC name is (2R,5R)-5-(6-aminopurin-9-yl)-2-[[[(2R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-ol.

Molecular Properties

• Compound Name: (2R,5R)-5-(6-aminopurin-9-yl)-2-[[[(2R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-ol
• PubChem CID: 58932302
• Molecular Formula: C21H26N9O7PS
• Molecular Weight: 579.54 g/mol
• Exact Mass: 579.14
• IUPAC Name: (2R,5R)-5-(6-aminopurin-9-yl)-2-[[[(2R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-ol
• SMILES: Nc1ncnc2c1ccn2[C@H]1CC(OP(O)(=S)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)CC2O)[C@@H](CO)O1
• InChI: InChI=1S/C21H26N9O7PS/c22-18-10-1-2-29(20(10)26-7-24-18)16-4-12(13(5-31)35-16)37-38(33,39)34-6-14-11(32)3-15(36-14)30-9-28-17-19(23)25-8-27-21(17)30/h1-2,7-9,11-16,31-32H,3-6H2,(H,33,39)(H2,22,24,26)(H2,23,25,27)/t11?,12?,13-,14-,15-,16-,38?/m1/s1
• InChIKey: MKMYFBYQEJBOMK-XHCCFTKCSA-N
• XLogP: -0.02
• TPSA: 223.96 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.54
LogP ≤ 5	-0.02
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,5R)-5-(6-aminopurin-9-yl)-2-[[[(2R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-ol?

The IUPAC name of (2R,5R)-5-(6-aminopurin-9-yl)-2-[[[(2R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-ol (CID 58932302) is (2R,5R)-5-(6-aminopurin-9-yl)-2-[[[(2R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-ol.

What is the SMILES notation for (2R,5R)-5-(6-aminopurin-9-yl)-2-[[[(2R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-ol?

The canonical SMILES for (2R,5R)-5-(6-aminopurin-9-yl)-2-[[[(2R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-ol is Nc1ncnc2c1ccn2[C@H]1CC(OP(O)(=S)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)CC2O)[C@@H](CO)O1.

What is the InChIKey of (2R,5R)-5-(6-aminopurin-9-yl)-2-[[[(2R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-ol?

The InChIKey is MKMYFBYQEJBOMK-XHCCFTKCSA-N. The full InChI is InChI=1S/C21H26N9O7PS/c22-18-10-1-2-29(20(10)26-7-24-18)16-4-12(13(5-31)35-16)37-38(33,39)34-6-14-11(32)3-15(36-14)30-9-28-17-19(23)25-8-27-21(17)30/h1-2,7-9,11-16,31-32H,3-6H2,(H,33,39)(H2,22,24,26)(H2,23,25,27)/t11?,12?,13-,14-,15-,16-,38?/m1/s1.

What are the key properties of (2R,5R)-5-(6-aminopurin-9-yl)-2-[[[(2R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-ol?

(2R,5R)-5-(6-aminopurin-9-yl)-2-[[[(2R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-ol has a molecular weight of 579.54 g/mol, XLogP of -0.02, 8 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,5R)-5-(6-aminopurin-9-yl)-2-[[[(2R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-ol is sourced from PubChem (CID 58932302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).