S-[2-[3-[[4-[[[4-(6-amino-2,3-dihydropurin-9-yl)-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] ethanethioate;bis(phosphanyl)phosphane

C24H46N7O13P5S — CID 157420891

About S-[2-[3-[[4-[[[4-(6-amino-2,3-dihydropurin-9-yl)-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] ethanethioate;bis(phosphanyl)phosphane

S-[2-[3-[[4-[[[4-(6-amino-2,3-dihydropurin-9-yl)-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] ethanethioate;bis(phosphanyl)phosphane (PubChem CID 157420891) has the molecular formula C24H46N7O13P5S and a molecular weight of 827.60 g/mol. Its IUPAC name is S-[2-[3-[[4-[[[4-(6-amino-2,3-dihydropurin-9-yl)-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] ethanethioate;bis(phosphanyl)phosphane.

Molecular Properties

• Compound Name: S-[2-[3-[[4-[[[4-(6-amino-2,3-dihydropurin-9-yl)-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] ethanethioate;bis(phosphanyl)phosphane
• PubChem CID: 157420891
• Molecular Formula: C24H46N7O13P5S
• Molecular Weight: 827.60 g/mol
• Exact Mass: 827.16
• IUPAC Name: S-[2-[3-[[4-[[[4-(6-amino-2,3-dihydropurin-9-yl)-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] ethanethioate;bis(phosphanyl)phosphane
• SMILES: CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC1CC(n2cnc3c2NCN=C3N)C(O)C1O.PPP
• InChI: InChI=1S/C24H41N7O13P2S.H5P3/c1-13(32)47-7-6-26-16(33)4-5-27-23(37)20(36)24(2,3)10-43-46(40,41)44-45(38,39)42-9-14-8-15(19(35)18(14)34)31-12-30-17-21(25)28-11-29-22(17)31;1-3-2/h12,14-15,18-20,29,34-36H,4-11H2,1-3H3,(H2,25,28)(H,26,33)(H,27,37)(H,38,39)(H,40,41);3H,1-2H2
• InChIKey: BPJUEHWIIAIEEG-UHFFFAOYSA-N
• XLogP: 0.04
• TPSA: 306.48 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 17
• Rotatable Bonds: 17
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	827.60
LogP ≤ 5	0.04
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of S-[2-[3-[[4-[[[4-(6-amino-2,3-dihydropurin-9-yl)-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] ethanethioate;bis(phosphanyl)phosphane?

The IUPAC name of S-[2-[3-[[4-[[[4-(6-amino-2,3-dihydropurin-9-yl)-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] ethanethioate;bis(phosphanyl)phosphane (CID 157420891) is S-[2-[3-[[4-[[[4-(6-amino-2,3-dihydropurin-9-yl)-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] ethanethioate;bis(phosphanyl)phosphane.

What is the SMILES notation for S-[2-[3-[[4-[[[4-(6-amino-2,3-dihydropurin-9-yl)-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] ethanethioate;bis(phosphanyl)phosphane?

The canonical SMILES for S-[2-[3-[[4-[[[4-(6-amino-2,3-dihydropurin-9-yl)-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] ethanethioate;bis(phosphanyl)phosphane is CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC1CC(n2cnc3c2NCN=C3N)C(O)C1O.PPP.

What is the InChIKey of S-[2-[3-[[4-[[[4-(6-amino-2,3-dihydropurin-9-yl)-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] ethanethioate;bis(phosphanyl)phosphane?

The InChIKey is BPJUEHWIIAIEEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H41N7O13P2S.H5P3/c1-13(32)47-7-6-26-16(33)4-5-27-23(37)20(36)24(2,3)10-43-46(40,41)44-45(38,39)42-9-14-8-15(19(35)18(14)34)31-12-30-17-21(25)28-11-29-22(17)31;1-3-2/h12,14-15,18-20,29,34-36H,4-11H2,1-3H3,(H2,25,28)(H,26,33)(H,27,37)(H,38,39)(H,40,41);3H,1-2H2.

What are the key properties of S-[2-[3-[[4-[[[4-(6-amino-2,3-dihydropurin-9-yl)-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] ethanethioate;bis(phosphanyl)phosphane?

S-[2-[3-[[4-[[[4-(6-amino-2,3-dihydropurin-9-yl)-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] ethanethioate;bis(phosphanyl)phosphane has a molecular weight of 827.60 g/mol, XLogP of 0.04, 17 rotatable bonds, 9 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for S-[2-[3-[[4-[[[4-(6-amino-2,3-dihydropurin-9-yl)-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] ethanethioate;bis(phosphanyl)phosphane is sourced from PubChem (CID 157420891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).