[[[(2R,3S,4R,5R)-5-[6-(benzylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate;tetrakis(triethylazanium)

C41H82N9O13P3 — CID 57365904

About [[[(2R,3S,4R,5R)-5-[6-(benzylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate;tetrakis(triethylazanium)

[[[(2R,3S,4R,5R)-5-[6-(benzylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate;tetrakis(triethylazanium) (PubChem CID 57365904) has the molecular formula C41H82N9O13P3 and a molecular weight of 1002.08 g/mol. Its IUPAC name is [[[(2R,3S,4R,5R)-5-[6-(benzylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate;tetrakis(triethylazanium).

Molecular Properties

• Compound Name: [[[(2R,3S,4R,5R)-5-[6-(benzylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate;tetrakis(triethylazanium)
• PubChem CID: 57365904
• Molecular Formula: C41H82N9O13P3
• Molecular Weight: 1002.08 g/mol
• Exact Mass: 1001.52
• IUPAC Name: [[[(2R,3S,4R,5R)-5-[6-(benzylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate;tetrakis(triethylazanium)
• SMILES: CC[NH+](CC)CC.CC[NH+](CC)CC.CC[NH+](CC)CC.CC[NH+](CC)CC.O=P([O-])([O-])OP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(NCc4ccccc4)ncnc32)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C17H22N5O13P3.4C6H15N/c23-13-11(7-32-37(28,29)35-38(30,31)34-36(25,26)27)33-17(14(13)24)22-9-21-12-15(19-8-20-16(12)22)18-6-10-4-2-1-3-5-10;4*1-4-7(5-2)6-3/h1-5,8-9,11,13-14,17,23-24H,6-7H2,(H,28,29)(H,30,31)(H,18,19,20)(H2,25,26,27);4*4-6H2,1-3H3/t11-,13-,14-,17-;;;;/m1..../s1
• InChIKey: VCTFDCRJHIJISL-RPIDQJMYSA-N
• XLogP: -2.40
• TPSA: 294.22 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 18
• Rotatable Bonds: 23
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1002.08
LogP ≤ 5	-2.40
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [[[(2R,3S,4R,5R)-5-[6-(benzylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate;tetrakis(triethylazanium)?

The IUPAC name of [[[(2R,3S,4R,5R)-5-[6-(benzylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate;tetrakis(triethylazanium) (CID 57365904) is [[[(2R,3S,4R,5R)-5-[6-(benzylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate;tetrakis(triethylazanium).

What is the SMILES notation for [[[(2R,3S,4R,5R)-5-[6-(benzylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate;tetrakis(triethylazanium)?

The canonical SMILES for [[[(2R,3S,4R,5R)-5-[6-(benzylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate;tetrakis(triethylazanium) is CC[NH+](CC)CC.CC[NH+](CC)CC.CC[NH+](CC)CC.CC[NH+](CC)CC.O=P([O-])([O-])OP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(NCc4ccccc4)ncnc32)[C@H](O)[C@@H]1O.

What is the InChIKey of [[[(2R,3S,4R,5R)-5-[6-(benzylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate;tetrakis(triethylazanium)?

The InChIKey is VCTFDCRJHIJISL-RPIDQJMYSA-N. The full InChI is InChI=1S/C17H22N5O13P3.4C6H15N/c23-13-11(7-32-37(28,29)35-38(30,31)34-36(25,26)27)33-17(14(13)24)22-9-21-12-15(19-8-20-16(12)22)18-6-10-4-2-1-3-5-10;4*1-4-7(5-2)6-3/h1-5,8-9,11,13-14,17,23-24H,6-7H2,(H,28,29)(H,30,31)(H,18,19,20)(H2,25,26,27);4*4-6H2,1-3H3/t11-,13-,14-,17-;;;;/m1..../s1.

What are the key properties of [[[(2R,3S,4R,5R)-5-[6-(benzylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate;tetrakis(triethylazanium)?

[[[(2R,3S,4R,5R)-5-[6-(benzylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate;tetrakis(triethylazanium) has a molecular weight of 1002.08 g/mol, XLogP of -2.40, 23 rotatable bonds, 7 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [[[(2R,3S,4R,5R)-5-[6-(benzylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate;tetrakis(triethylazanium) is sourced from PubChem (CID 57365904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).