trisodium;[dibromo-[[[(2R,3S,4R,5R)-5-[6-(diethylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl]methyl]-hydroxyphosphinate;methane

C16H25Br2N5Na3O12P3 — CID 172873850

About trisodium;[dibromo-[[[(2R,3S,4R,5R)-5-[6-(diethylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl]methyl]-hydroxyphosphinate;methane

trisodium;[dibromo-[[[(2R,3S,4R,5R)-5-[6-(diethylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl]methyl]-hydroxyphosphinate;methane (PubChem CID 172873850) has the molecular formula C16H25Br2N5Na3O12P3 and a molecular weight of 801.10 g/mol. Its IUPAC name is trisodium;[dibromo-[[[(2R,3S,4R,5R)-5-[6-(diethylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl]methyl]-hydroxyphosphinate;methane.

Molecular Properties

• Compound Name: trisodium;[dibromo-[[[(2R,3S,4R,5R)-5-[6-(diethylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl]methyl]-hydroxyphosphinate;methane
• PubChem CID: 172873850
• Molecular Formula: C16H25Br2N5Na3O12P3
• Molecular Weight: 801.10 g/mol
• Exact Mass: 798.88
• IUPAC Name: trisodium;[dibromo-[[[(2R,3S,4R,5R)-5-[6-(diethylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl]methyl]-hydroxyphosphinate;methane
• SMILES: C.CCN(CC)c1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])OP(=O)([O-])C(Br)(Br)P(=O)([O-])O)[C@@H](O)[C@H]1O.[Na+].[Na+].[Na+]
• InChI: InChI=1S/C15H24Br2N5O12P3.CH4.3Na/c1-3-21(4-2)12-9-13(19-6-18-12)22(7-20-9)14-11(24)10(23)8(33-14)5-32-37(30,31)34-36(28,29)15(16,17)35(25,26)27;;;;/h6-8,10-11,14,23-24H,3-5H2,1-2H3,(H,28,29)(H,30,31)(H2,25,26,27);1H4;;;/q;;3*+1/p-3/t8-,10-,11-,14-;;;;/m1..../s1
• InChIKey: LMXWFEPLGMUPOR-OPKBHZIBSA-K
• XLogP: -9.06
• TPSA: 255.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	801.10
LogP ≤ 5	-9.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of trisodium;[dibromo-[[[(2R,3S,4R,5R)-5-[6-(diethylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl]methyl]-hydroxyphosphinate;methane?

The IUPAC name of trisodium;[dibromo-[[[(2R,3S,4R,5R)-5-[6-(diethylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl]methyl]-hydroxyphosphinate;methane (CID 172873850) is trisodium;[dibromo-[[[(2R,3S,4R,5R)-5-[6-(diethylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl]methyl]-hydroxyphosphinate;methane.

What is the SMILES notation for trisodium;[dibromo-[[[(2R,3S,4R,5R)-5-[6-(diethylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl]methyl]-hydroxyphosphinate;methane?

The canonical SMILES for trisodium;[dibromo-[[[(2R,3S,4R,5R)-5-[6-(diethylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl]methyl]-hydroxyphosphinate;methane is C.CCN(CC)c1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])OP(=O)([O-])C(Br)(Br)P(=O)([O-])O)[C@@H](O)[C@H]1O.[Na+].[Na+].[Na+].

What is the InChIKey of trisodium;[dibromo-[[[(2R,3S,4R,5R)-5-[6-(diethylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl]methyl]-hydroxyphosphinate;methane?

The InChIKey is LMXWFEPLGMUPOR-OPKBHZIBSA-K. The full InChI is InChI=1S/C15H24Br2N5O12P3.CH4.3Na/c1-3-21(4-2)12-9-13(19-6-18-12)22(7-20-9)14-11(24)10(23)8(33-14)5-32-37(30,31)34-36(28,29)15(16,17)35(25,26)27;;;;/h6-8,10-11,14,23-24H,3-5H2,1-2H3,(H,28,29)(H,30,31)(H2,25,26,27);1H4;;;/q;;3*+1/p-3/t8-,10-,11-,14-;;;;/m1..../s1.

What are the key properties of trisodium;[dibromo-[[[(2R,3S,4R,5R)-5-[6-(diethylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl]methyl]-hydroxyphosphinate;methane?

trisodium;[dibromo-[[[(2R,3S,4R,5R)-5-[6-(diethylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl]methyl]-hydroxyphosphinate;methane has a molecular weight of 801.10 g/mol, XLogP of -9.06, 11 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for trisodium;[dibromo-[[[(2R,3S,4R,5R)-5-[6-(diethylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl]methyl]-hydroxyphosphinate;methane is sourced from PubChem (CID 172873850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).