[[[(2R,5R)-5-(6-aminopurin-9-yl)-3-[[3-(trifluoromethyl)phenyl]carbamoyloxy]oxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl]oxy-(4-methoxyphenyl)phosphinate

C25H23F3N6O13P3-3 — CID 58989423

IUPAC[[[(2R,5R)-5-(6-aminopurin-9-yl)-3-[[3-(trifluoromethyl)phenyl]carbamoyloxy]oxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl]oxy-(4-methoxyphenyl)phosphinate
SMILESCOc1ccc(P(=O)([O-])OP(=O)([O-])OP(=O)([O-])OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)CC2OC(=O)Nc2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C25H26F3N6O13P3/c1-42-16-5-7-17(8-6-16)48(36,37)46-50(40,41)47-49(38,39)43-11-19-18(45-24(35)33-15-4-2-3-14(9-15)25(26,27)28)10-20(44-19)34-13-32-21-22(29)30-12-31-23(21)34/h2-9,12-13,18-20H,10-11H2,1H3,(H,33,35)(H,36,37)(H,38,39)(H,40,41)(H2,29,30,31)/p-3/t18?,19-,20-/m1/s1
InChIKeyXDYSGAAFXYGVLE-FXJNCMGBSA-K
MW765.40 g/mol
LogP2.21
Rot. Bonds12

About [[[(2R,5R)-5-(6-aminopurin-9-yl)-3-[[3-(trifluoromethyl)phenyl]carbamoyloxy]oxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl]oxy-(4-methoxyphenyl)phosphinate

[[[(2R,5R)-5-(6-aminopurin-9-yl)-3-[[3-(trifluoromethyl)phenyl]carbamoyloxy]oxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl]oxy-(4-methoxyphenyl)phosphinate (PubChem CID 58989423) has the molecular formula C25H23F3N6O13P3-3 and a molecular weight of 765.40 g/mol. Its IUPAC name is [[[(2R,5R)-5-(6-aminopurin-9-yl)-3-[[3-(trifluoromethyl)phenyl]carbamoyloxy]oxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl]oxy-(4-methoxyphenyl)phosphinate.

Molecular Properties

Compound Name[[[(2R,5R)-5-(6-aminopurin-9-yl)-3-[[3-(trifluoromethyl)phenyl]carbamoyloxy]oxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl]oxy-(4-methoxyphenyl)phosphinate
PubChem CID58989423
Molecular FormulaC25H23F3N6O13P3-3
Molecular Weight765.40 g/mol
Exact Mass765.05
IUPAC Name[[[(2R,5R)-5-(6-aminopurin-9-yl)-3-[[3-(trifluoromethyl)phenyl]carbamoyloxy]oxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl]oxy-(4-methoxyphenyl)phosphinate
SMILESCOc1ccc(P(=O)([O-])OP(=O)([O-])OP(=O)([O-])OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)CC2OC(=O)Nc2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C25H26F3N6O13P3/c1-42-16-5-7-17(8-6-16)48(36,37)46-50(40,41)47-49(38,39)43-11-19-18(45-24(35)33-15-4-2-3-14(9-15)25(26,27)28)10-20(44-19)34-13-32-21-22(29)30-12-31-23(21)34/h2-9,12-13,18-20H,10-11H2,1H3,(H,33,35)(H,36,37)(H,38,39)(H,40,41)(H2,29,30,31)/p-3/t18?,19-,20-/m1/s1
InChIKeyXDYSGAAFXYGVLE-FXJNCMGBSA-K
XLogP2.21
TPSA274.49 Ų
H-Bond Donors2
H-Bond Acceptors18
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500765.40
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze [[[(2R,5R)-5-(6-aminopurin-9-yl)-3-[[3-(trifluoromethyl)phenyl]carbamoyloxy]oxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl]oxy-(4-methoxyphenyl)phosphinate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [[[(2R,5R)-5-(6-aminopurin-9-yl)-3-[[3-(trifluoromethyl)phenyl]carbamoyloxy]oxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl]oxy-(4-methoxyphenyl)phosphinate?
The IUPAC name of [[[(2R,5R)-5-(6-aminopurin-9-yl)-3-[[3-(trifluoromethyl)phenyl]carbamoyloxy]oxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl]oxy-(4-methoxyphenyl)phosphinate (CID 58989423) is [[[(2R,5R)-5-(6-aminopurin-9-yl)-3-[[3-(trifluoromethyl)phenyl]carbamoyloxy]oxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl]oxy-(4-methoxyphenyl)phosphinate.
What is the SMILES notation for [[[(2R,5R)-5-(6-aminopurin-9-yl)-3-[[3-(trifluoromethyl)phenyl]carbamoyloxy]oxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl]oxy-(4-methoxyphenyl)phosphinate?
The canonical SMILES for [[[(2R,5R)-5-(6-aminopurin-9-yl)-3-[[3-(trifluoromethyl)phenyl]carbamoyloxy]oxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl]oxy-(4-methoxyphenyl)phosphinate is COc1ccc(P(=O)([O-])OP(=O)([O-])OP(=O)([O-])OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)CC2OC(=O)Nc2cccc(C(F)(F)F)c2)cc1.
What is the InChIKey of [[[(2R,5R)-5-(6-aminopurin-9-yl)-3-[[3-(trifluoromethyl)phenyl]carbamoyloxy]oxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl]oxy-(4-methoxyphenyl)phosphinate?
The InChIKey is XDYSGAAFXYGVLE-FXJNCMGBSA-K. The full InChI is InChI=1S/C25H26F3N6O13P3/c1-42-16-5-7-17(8-6-16)48(36,37)46-50(40,41)47-49(38,39)43-11-19-18(45-24(35)33-15-4-2-3-14(9-15)25(26,27)28)10-20(44-19)34-13-32-21-22(29)30-12-31-23(21)34/h2-9,12-13,18-20H,10-11H2,1H3,(H,33,35)(H,36,37)(H,38,39)(H,40,41)(H2,29,30,31)/p-3/t18?,19-,20-/m1/s1.
What are the key properties of [[[(2R,5R)-5-(6-aminopurin-9-yl)-3-[[3-(trifluoromethyl)phenyl]carbamoyloxy]oxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl]oxy-(4-methoxyphenyl)phosphinate?
[[[(2R,5R)-5-(6-aminopurin-9-yl)-3-[[3-(trifluoromethyl)phenyl]carbamoyloxy]oxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl]oxy-(4-methoxyphenyl)phosphinate has a molecular weight of 765.40 g/mol, XLogP of 2.21, 12 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for [[[(2R,5R)-5-(6-aminopurin-9-yl)-3-[[3-(trifluoromethyl)phenyl]carbamoyloxy]oxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl]oxy-(4-methoxyphenyl)phosphinate is sourced from PubChem (CID 58989423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).