[[4-[5-[[(2-amino-3-oxopropoxy)-oxidophosphoryl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]oxy-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-sulfanylethylamino)propyl]amino]butyl] phosphate

C29H46N8O21P3S-3 — CID 131841480

About [[4-[5-[[(2-amino-3-oxopropoxy)-oxidophosphoryl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]oxy-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-sulfanylethylamino)propyl]amino]butyl] phosphate

[[4-[5-[[(2-amino-3-oxopropoxy)-oxidophosphoryl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]oxy-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-sulfanylethylamino)propyl]amino]butyl] phosphate (PubChem CID 131841480) has the molecular formula C29H46N8O21P3S-3 and a molecular weight of 967.71 g/mol. Its IUPAC name is [[4-[5-[[(2-amino-3-oxopropoxy)-oxidophosphoryl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]oxy-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-sulfanylethylamino)propyl]amino]butyl] phosphate.

Molecular Properties

• Compound Name: [[4-[5-[[(2-amino-3-oxopropoxy)-oxidophosphoryl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]oxy-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-sulfanylethylamino)propyl]amino]butyl] phosphate
• PubChem CID: 131841480
• Molecular Formula: C29H46N8O21P3S-3
• Molecular Weight: 967.71 g/mol
• Exact Mass: 967.17
• IUPAC Name: [[4-[5-[[(2-amino-3-oxopropoxy)-oxidophosphoryl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]oxy-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-sulfanylethylamino)propyl]amino]butyl] phosphate
• SMILES: CC(C)(COP(=O)([O-])OP(=O)([O-])OCC1OC(n2cnc3c(N)ncnc32)C(OC2OC(COP(=O)([O-])OCC(N)C=O)C(O)C2O)C1O)C(O)C(=O)NCCC(=O)NCCS
• InChI: InChI=1S/C29H49N8O21P3S/c1-29(2,23(43)26(44)33-4-3-17(39)32-5-6-62)11-54-61(49,50)58-60(47,48)53-10-16-20(41)22(27(55-16)37-13-36-18-24(31)34-12-35-25(18)37)57-28-21(42)19(40)15(56-28)9-52-59(45,46)51-8-14(30)7-38/h7,12-16,19-23,27-28,40-43,62H,3-6,8-11,30H2,1-2H3,(H,32,39)(H,33,44)(H,45,46)(H,47,48)(H,49,50)(H2,31,34,35)/p-3
• InChIKey: HTDMDVWKNGTXFT-UHFFFAOYSA-K
• XLogP: -5.55
• TPSA: 446.06 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 28
• Rotatable Bonds: 25
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	967.71
LogP ≤ 5	-5.55
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', '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 [[4-[5-[[(2-amino-3-oxopropoxy)-oxidophosphoryl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]oxy-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-sulfanylethylamino)propyl]amino]butyl] phosphate?

The IUPAC name of [[4-[5-[[(2-amino-3-oxopropoxy)-oxidophosphoryl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]oxy-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-sulfanylethylamino)propyl]amino]butyl] phosphate (CID 131841480) is [[4-[5-[[(2-amino-3-oxopropoxy)-oxidophosphoryl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]oxy-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-sulfanylethylamino)propyl]amino]butyl] phosphate.

What is the SMILES notation for [[4-[5-[[(2-amino-3-oxopropoxy)-oxidophosphoryl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]oxy-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-sulfanylethylamino)propyl]amino]butyl] phosphate?

The canonical SMILES for [[4-[5-[[(2-amino-3-oxopropoxy)-oxidophosphoryl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]oxy-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-sulfanylethylamino)propyl]amino]butyl] phosphate is CC(C)(COP(=O)([O-])OP(=O)([O-])OCC1OC(n2cnc3c(N)ncnc32)C(OC2OC(COP(=O)([O-])OCC(N)C=O)C(O)C2O)C1O)C(O)C(=O)NCCC(=O)NCCS.

What is the InChIKey of [[4-[5-[[(2-amino-3-oxopropoxy)-oxidophosphoryl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]oxy-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-sulfanylethylamino)propyl]amino]butyl] phosphate?

The InChIKey is HTDMDVWKNGTXFT-UHFFFAOYSA-K. The full InChI is InChI=1S/C29H49N8O21P3S/c1-29(2,23(43)26(44)33-4-3-17(39)32-5-6-62)11-54-61(49,50)58-60(47,48)53-10-16-20(41)22(27(55-16)37-13-36-18-24(31)34-12-35-25(18)37)57-28-21(42)19(40)15(56-28)9-52-59(45,46)51-8-14(30)7-38/h7,12-16,19-23,27-28,40-43,62H,3-6,8-11,30H2,1-2H3,(H,32,39)(H,33,44)(H,45,46)(H,47,48)(H,49,50)(H2,31,34,35)/p-3.

What are the key properties of [[4-[5-[[(2-amino-3-oxopropoxy)-oxidophosphoryl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]oxy-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-sulfanylethylamino)propyl]amino]butyl] phosphate?

[[4-[5-[[(2-amino-3-oxopropoxy)-oxidophosphoryl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]oxy-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-sulfanylethylamino)propyl]amino]butyl] phosphate has a molecular weight of 967.71 g/mol, XLogP of -5.55, 25 rotatable bonds, 9 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for [[4-[5-[[(2-amino-3-oxopropoxy)-oxidophosphoryl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]oxy-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-sulfanylethylamino)propyl]amino]butyl] phosphate is sourced from PubChem (CID 131841480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).