(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-4-[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-phosphorosooxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(sulfanylmethoxymethyl)oxolan-3-ol

C21H26N10O10P2S2 — CID 166778326

About (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-4-[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-phosphorosooxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(sulfanylmethoxymethyl)oxolan-3-ol

(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-4-[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-phosphorosooxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(sulfanylmethoxymethyl)oxolan-3-ol (PubChem CID 166778326) has the molecular formula C21H26N10O10P2S2 and a molecular weight of 704.58 g/mol. Its IUPAC name is (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-4-[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-phosphorosooxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(sulfanylmethoxymethyl)oxolan-3-ol.

Molecular Properties

• Compound Name: (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-4-[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-phosphorosooxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(sulfanylmethoxymethyl)oxolan-3-ol
• PubChem CID: 166778326
• Molecular Formula: C21H26N10O10P2S2
• Molecular Weight: 704.58 g/mol
• Exact Mass: 704.08
• IUPAC Name: (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-4-[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-phosphorosooxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(sulfanylmethoxymethyl)oxolan-3-ol
• SMILES: Nc1ncnc2c1ncn2[C@@H]1O[C@H](COCS)[C@@H](OP(O)(=S)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](OP=O)[C@@H]2O)[C@H]1O
• InChI: InChI=1S/C21H26N10O10P2S2/c22-16-10-18(26-3-24-16)30(5-28-10)20-13(33)14(9(39-20)1-36-7-44)41-43(35,45)37-2-8-12(32)15(40-42-34)21(38-8)31-6-29-11-17(23)25-4-27-19(11)31/h3-6,8-9,12-15,20-21,32-33,44H,1-2,7H2,(H,35,45)(H2,22,24,26)(H2,23,25,27)/t8-,9-,12-,13-,14-,15-,20-,21-,43?/m1/s1
• InChIKey: CAMOIKWDMBBNJW-RLKPPZMUSA-N
• XLogP: -0.54
• TPSA: 272.38 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 21
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	704.58
LogP ≤ 5	-0.54
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-4-[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-phosphorosooxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(sulfanylmethoxymethyl)oxolan-3-ol?

The IUPAC name of (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-4-[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-phosphorosooxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(sulfanylmethoxymethyl)oxolan-3-ol (CID 166778326) is (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-4-[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-phosphorosooxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(sulfanylmethoxymethyl)oxolan-3-ol.

What is the SMILES notation for (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-4-[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-phosphorosooxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(sulfanylmethoxymethyl)oxolan-3-ol?

The canonical SMILES for (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-4-[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-phosphorosooxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(sulfanylmethoxymethyl)oxolan-3-ol is Nc1ncnc2c1ncn2[C@@H]1O[C@H](COCS)[C@@H](OP(O)(=S)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](OP=O)[C@@H]2O)[C@H]1O.

What is the InChIKey of (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-4-[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-phosphorosooxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(sulfanylmethoxymethyl)oxolan-3-ol?

The InChIKey is CAMOIKWDMBBNJW-RLKPPZMUSA-N. The full InChI is InChI=1S/C21H26N10O10P2S2/c22-16-10-18(26-3-24-16)30(5-28-10)20-13(33)14(9(39-20)1-36-7-44)41-43(35,45)37-2-8-12(32)15(40-42-34)21(38-8)31-6-29-11-17(23)25-4-27-19(11)31/h3-6,8-9,12-15,20-21,32-33,44H,1-2,7H2,(H,35,45)(H2,22,24,26)(H2,23,25,27)/t8-,9-,12-,13-,14-,15-,20-,21-,43?/m1/s1.

What are the key properties of (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-4-[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-phosphorosooxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(sulfanylmethoxymethyl)oxolan-3-ol?

(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-4-[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-phosphorosooxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(sulfanylmethoxymethyl)oxolan-3-ol has a molecular weight of 704.58 g/mol, XLogP of -0.54, 12 rotatable bonds, 6 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-4-[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-phosphorosooxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(sulfanylmethoxymethyl)oxolan-3-ol is sourced from PubChem (CID 166778326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).