[[(4S)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-propylsulfanylethylamino)propyl]amino]butyl] hydrogen phosphate

C24H42N7O16P3S — CID 155417948

About [[(4S)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-propylsulfanylethylamino)propyl]amino]butyl] hydrogen phosphate

[[(4S)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-propylsulfanylethylamino)propyl]amino]butyl] hydrogen phosphate (PubChem CID 155417948) has the molecular formula C24H42N7O16P3S and a molecular weight of 809.62 g/mol. Its IUPAC name is [[(4S)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-propylsulfanylethylamino)propyl]amino]butyl] hydrogen phosphate.

Molecular Properties

• Compound Name: [[(4S)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-propylsulfanylethylamino)propyl]amino]butyl] hydrogen phosphate
• PubChem CID: 155417948
• Molecular Formula: C24H42N7O16P3S
• Molecular Weight: 809.62 g/mol
• Exact Mass: 809.16
• IUPAC Name: [[(4S)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-propylsulfanylethylamino)propyl]amino]butyl] hydrogen phosphate
• SMILES: CCCSCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC1OC(n2cnc3c(N)ncnc32)[C@@H](O)C1OP(=O)(O)O
• InChI: InChI=1S/C24H42N7O16P3S/c1-4-8-51-9-7-26-15(32)5-6-27-22(35)19(34)24(2,3)11-44-50(41,42)47-49(39,40)43-10-14-18(46-48(36,37)38)17(33)23(45-14)31-13-30-16-20(25)28-12-29-21(16)31/h12-14,17-19,23,33-34H,4-11H2,1-3H3,(H,26,32)(H,27,35)(H,39,40)(H,41,42)(H2,25,28,29)(H2,36,37,38)/t14?,17-,18?,19?,23?/m0/s1
• InChIKey: XENMWNNHBYZUBR-OAHORWRUSA-N
• XLogP: -0.45
• TPSA: 346.56 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 18
• Rotatable Bonds: 21
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	809.62
LogP ≤ 5	-0.45
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [[(4S)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-propylsulfanylethylamino)propyl]amino]butyl] hydrogen phosphate?

The IUPAC name of [[(4S)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-propylsulfanylethylamino)propyl]amino]butyl] hydrogen phosphate (CID 155417948) is [[(4S)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-propylsulfanylethylamino)propyl]amino]butyl] hydrogen phosphate.

What is the SMILES notation for [[(4S)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-propylsulfanylethylamino)propyl]amino]butyl] hydrogen phosphate?

The canonical SMILES for [[(4S)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-propylsulfanylethylamino)propyl]amino]butyl] hydrogen phosphate is CCCSCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC1OC(n2cnc3c(N)ncnc32)[C@@H](O)C1OP(=O)(O)O.

What is the InChIKey of [[(4S)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-propylsulfanylethylamino)propyl]amino]butyl] hydrogen phosphate?

The InChIKey is XENMWNNHBYZUBR-OAHORWRUSA-N. The full InChI is InChI=1S/C24H42N7O16P3S/c1-4-8-51-9-7-26-15(32)5-6-27-22(35)19(34)24(2,3)11-44-50(41,42)47-49(39,40)43-10-14-18(46-48(36,37)38)17(33)23(45-14)31-13-30-16-20(25)28-12-29-21(16)31/h12-14,17-19,23,33-34H,4-11H2,1-3H3,(H,26,32)(H,27,35)(H,39,40)(H,41,42)(H2,25,28,29)(H2,36,37,38)/t14?,17-,18?,19?,23?/m0/s1.

What are the key properties of [[(4S)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-propylsulfanylethylamino)propyl]amino]butyl] hydrogen phosphate?

[[(4S)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-propylsulfanylethylamino)propyl]amino]butyl] hydrogen phosphate has a molecular weight of 809.62 g/mol, XLogP of -0.45, 21 rotatable bonds, 9 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [[(4S)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-propylsulfanylethylamino)propyl]amino]butyl] hydrogen phosphate is sourced from PubChem (CID 155417948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).