[[[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-oxido-sulfidophosphaniumyl]oxy-oxidophosphoryl] phosphate

C14H16N5O14P3S-4 — CID 102348825

About [[[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-oxido-sulfidophosphaniumyl]oxy-oxidophosphoryl] phosphate

[[[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-oxido-sulfidophosphaniumyl]oxy-oxidophosphoryl] phosphate (PubChem CID 102348825) has the molecular formula C14H16N5O14P3S-4 and a molecular weight of 603.29 g/mol. Its IUPAC name is [[[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-oxido-sulfidophosphaniumyl]oxy-oxidophosphoryl] phosphate.

Molecular Properties

• Compound Name: [[[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-oxido-sulfidophosphaniumyl]oxy-oxidophosphoryl] phosphate
• PubChem CID: 102348825
• Molecular Formula: C14H16N5O14P3S-4
• Molecular Weight: 603.29 g/mol
• Exact Mass: 602.96
• IUPAC Name: [[[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-oxido-sulfidophosphaniumyl]oxy-oxidophosphoryl] phosphate
• SMILES: CC(=O)O[C@@H]1[C@H](OC(C)=O)[C@@H](CO[P+]([O-])([S-])OP(=O)([O-])OP(=O)([O-])[O-])O[C@H]1n1cnc2c(N)ncnc21
• InChI: InChI=1S/C14H20N5O14P3S/c1-6(20)29-10-8(3-28-36(27,37)33-35(25,26)32-34(22,23)24)31-14(11(10)30-7(2)21)19-5-18-9-12(15)16-4-17-13(9)19/h4-5,8,10-11,14H,3H2,1-2H3,(H,25,26)(H,27,37)(H2,15,16,17)(H2,22,23,24)/p-4/t8-,10-,11-,14-,36?/m1/s1
• InChIKey: IJHJYJHULLHENP-TZKCFORQSA-J
• XLogP: -2.90
• TPSA: 285.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 20
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.29
LogP ≤ 5	-2.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-oxido-sulfidophosphaniumyl]oxy-oxidophosphoryl] phosphate?

The IUPAC name of [[[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-oxido-sulfidophosphaniumyl]oxy-oxidophosphoryl] phosphate (CID 102348825) is [[[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-oxido-sulfidophosphaniumyl]oxy-oxidophosphoryl] phosphate.

What is the SMILES notation for [[[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-oxido-sulfidophosphaniumyl]oxy-oxidophosphoryl] phosphate?

The canonical SMILES for [[[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-oxido-sulfidophosphaniumyl]oxy-oxidophosphoryl] phosphate is CC(=O)O[C@@H]1[C@H](OC(C)=O)[C@@H](CO[P+]([O-])([S-])OP(=O)([O-])OP(=O)([O-])[O-])O[C@H]1n1cnc2c(N)ncnc21.

What is the InChIKey of [[[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-oxido-sulfidophosphaniumyl]oxy-oxidophosphoryl] phosphate?

The InChIKey is IJHJYJHULLHENP-TZKCFORQSA-J. The full InChI is InChI=1S/C14H20N5O14P3S/c1-6(20)29-10-8(3-28-36(27,37)33-35(25,26)32-34(22,23)24)31-14(11(10)30-7(2)21)19-5-18-9-12(15)16-4-17-13(9)19/h4-5,8,10-11,14H,3H2,1-2H3,(H,25,26)(H,27,37)(H2,15,16,17)(H2,22,23,24)/p-4/t8-,10-,11-,14-,36?/m1/s1.

What are the key properties of [[[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-oxido-sulfidophosphaniumyl]oxy-oxidophosphoryl] phosphate?

[[[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-oxido-sulfidophosphaniumyl]oxy-oxidophosphoryl] phosphate has a molecular weight of 603.29 g/mol, XLogP of -2.90, 10 rotatable bonds, 1 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for [[[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-oxido-sulfidophosphaniumyl]oxy-oxidophosphoryl] phosphate is sourced from PubChem (CID 102348825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).