[(3R,4R)-4-hydroxy-2-[6-[[(E)-4-[[9-[(3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-[oxo(sulfanyl)phosphaniumyl]oxyoxolan-2-yl]purin-6-yl]amino]but-2-enyl]amino]purin-9-yl]-5-(hydroxymethyl)oxolan-3-yl]oxy-oxo-sulfanylphosphanium

C24H30N10O10P2S2+2 — CID 166841375

About [(3R,4R)-4-hydroxy-2-[6-[[(E)-4-[[9-[(3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-[oxo(sulfanyl)phosphaniumyl]oxyoxolan-2-yl]purin-6-yl]amino]but-2-enyl]amino]purin-9-yl]-5-(hydroxymethyl)oxolan-3-yl]oxy-oxo-sulfanylphosphanium

[(3R,4R)-4-hydroxy-2-[6-[[(E)-4-[[9-[(3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-[oxo(sulfanyl)phosphaniumyl]oxyoxolan-2-yl]purin-6-yl]amino]but-2-enyl]amino]purin-9-yl]-5-(hydroxymethyl)oxolan-3-yl]oxy-oxo-sulfanylphosphanium (PubChem CID 166841375) has the molecular formula C24H30N10O10P2S2+2 and a molecular weight of 744.65 g/mol. Its IUPAC name is [(3R,4R)-4-hydroxy-2-[6-[[(E)-4-[[9-[(3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-[oxo(sulfanyl)phosphaniumyl]oxyoxolan-2-yl]purin-6-yl]amino]but-2-enyl]amino]purin-9-yl]-5-(hydroxymethyl)oxolan-3-yl]oxy-oxo-sulfanylphosphanium.

Molecular Properties

• Compound Name: [(3R,4R)-4-hydroxy-2-[6-[[(E)-4-[[9-[(3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-[oxo(sulfanyl)phosphaniumyl]oxyoxolan-2-yl]purin-6-yl]amino]but-2-enyl]amino]purin-9-yl]-5-(hydroxymethyl)oxolan-3-yl]oxy-oxo-sulfanylphosphanium
• PubChem CID: 166841375
• Molecular Formula: C24H30N10O10P2S2+2
• Molecular Weight: 744.65 g/mol
• Exact Mass: 744.11
• IUPAC Name: [(3R,4R)-4-hydroxy-2-[6-[[(E)-4-[[9-[(3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-[oxo(sulfanyl)phosphaniumyl]oxyoxolan-2-yl]purin-6-yl]amino]but-2-enyl]amino]purin-9-yl]-5-(hydroxymethyl)oxolan-3-yl]oxy-oxo-sulfanylphosphanium
• SMILES: O=[P+](S)O[C@H]1C(n2cnc3c(NC/C=C/CNc4ncnc5c4ncn5C4OC(CO)[C@@H](O)[C@H]4O[P+](=O)S)ncnc32)O[C@H](CO)[C@H]1O
• InChI: InChI=1S/C24H28N10O10P2S2/c35-5-11-15(37)17(43-45(39)47)23(41-11)33-9-31-13-19(27-7-29-21(13)33)25-3-1-2-4-26-20-14-22(30-8-28-20)34(10-32-14)24-18(44-46(40)48)16(38)12(6-36)42-24/h1-2,7-12,15-18,23-24,35-38H,3-6H2,(H2-2,25,26,27,28,29,30,39,40,47,48)/p+2/b2-1+/t11-,12?,15-,16-,17-,18-,23?,24?/m1/s1
• InChIKey: GAJVHIKCVMESIO-FPUZYNEUSA-P
• XLogP: 0.49
• TPSA: 263.24 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 20
• Rotatable Bonds: 14
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	744.65
LogP ≤ 5	0.49
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', '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 [(3R,4R)-4-hydroxy-2-[6-[[(E)-4-[[9-[(3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-[oxo(sulfanyl)phosphaniumyl]oxyoxolan-2-yl]purin-6-yl]amino]but-2-enyl]amino]purin-9-yl]-5-(hydroxymethyl)oxolan-3-yl]oxy-oxo-sulfanylphosphanium?

The IUPAC name of [(3R,4R)-4-hydroxy-2-[6-[[(E)-4-[[9-[(3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-[oxo(sulfanyl)phosphaniumyl]oxyoxolan-2-yl]purin-6-yl]amino]but-2-enyl]amino]purin-9-yl]-5-(hydroxymethyl)oxolan-3-yl]oxy-oxo-sulfanylphosphanium (CID 166841375) is [(3R,4R)-4-hydroxy-2-[6-[[(E)-4-[[9-[(3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-[oxo(sulfanyl)phosphaniumyl]oxyoxolan-2-yl]purin-6-yl]amino]but-2-enyl]amino]purin-9-yl]-5-(hydroxymethyl)oxolan-3-yl]oxy-oxo-sulfanylphosphanium.

What is the SMILES notation for [(3R,4R)-4-hydroxy-2-[6-[[(E)-4-[[9-[(3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-[oxo(sulfanyl)phosphaniumyl]oxyoxolan-2-yl]purin-6-yl]amino]but-2-enyl]amino]purin-9-yl]-5-(hydroxymethyl)oxolan-3-yl]oxy-oxo-sulfanylphosphanium?

The canonical SMILES for [(3R,4R)-4-hydroxy-2-[6-[[(E)-4-[[9-[(3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-[oxo(sulfanyl)phosphaniumyl]oxyoxolan-2-yl]purin-6-yl]amino]but-2-enyl]amino]purin-9-yl]-5-(hydroxymethyl)oxolan-3-yl]oxy-oxo-sulfanylphosphanium is O=[P+](S)O[C@H]1C(n2cnc3c(NC/C=C/CNc4ncnc5c4ncn5C4OC(CO)[C@@H](O)[C@H]4O[P+](=O)S)ncnc32)O[C@H](CO)[C@H]1O.

What is the InChIKey of [(3R,4R)-4-hydroxy-2-[6-[[(E)-4-[[9-[(3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-[oxo(sulfanyl)phosphaniumyl]oxyoxolan-2-yl]purin-6-yl]amino]but-2-enyl]amino]purin-9-yl]-5-(hydroxymethyl)oxolan-3-yl]oxy-oxo-sulfanylphosphanium?

The InChIKey is GAJVHIKCVMESIO-FPUZYNEUSA-P. The full InChI is InChI=1S/C24H28N10O10P2S2/c35-5-11-15(37)17(43-45(39)47)23(41-11)33-9-31-13-19(27-7-29-21(13)33)25-3-1-2-4-26-20-14-22(30-8-28-20)34(10-32-14)24-18(44-46(40)48)16(38)12(6-36)42-24/h1-2,7-12,15-18,23-24,35-38H,3-6H2,(H2-2,25,26,27,28,29,30,39,40,47,48)/p+2/b2-1+/t11-,12?,15-,16-,17-,18-,23?,24?/m1/s1.

What are the key properties of [(3R,4R)-4-hydroxy-2-[6-[[(E)-4-[[9-[(3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-[oxo(sulfanyl)phosphaniumyl]oxyoxolan-2-yl]purin-6-yl]amino]but-2-enyl]amino]purin-9-yl]-5-(hydroxymethyl)oxolan-3-yl]oxy-oxo-sulfanylphosphanium?

[(3R,4R)-4-hydroxy-2-[6-[[(E)-4-[[9-[(3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-[oxo(sulfanyl)phosphaniumyl]oxyoxolan-2-yl]purin-6-yl]amino]but-2-enyl]amino]purin-9-yl]-5-(hydroxymethyl)oxolan-3-yl]oxy-oxo-sulfanylphosphanium has a molecular weight of 744.65 g/mol, XLogP of 0.49, 14 rotatable bonds, 8 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,4R)-4-hydroxy-2-[6-[[(E)-4-[[9-[(3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-[oxo(sulfanyl)phosphaniumyl]oxyoxolan-2-yl]purin-6-yl]amino]but-2-enyl]amino]purin-9-yl]-5-(hydroxymethyl)oxolan-3-yl]oxy-oxo-sulfanylphosphanium is sourced from PubChem (CID 166841375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).