N-[9-[(3aR,4R,6R,6aR)-6-[(E)-2-diethoxyphosphoryl-2-fluoroethenyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]benzamide

C25H29FN5O7P — CID 59289223

IUPACN-[9-[(3aR,4R,6R,6aR)-6-[(E)-2-diethoxyphosphoryl-2-fluoroethenyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]benzamide
SMILESCCOP(=O)(OCC)/C(F)=C/[C@H]1O[C@@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)[C@@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C25H29FN5O7P/c1-5-34-39(33,35-6-2)17(26)12-16-19-20(38-25(3,4)37-19)24(36-16)31-14-29-18-21(27-13-28-22(18)31)30-23(32)15-10-8-7-9-11-15/h7-14,16,19-20,24H,5-6H2,1-4H3,(H,27,28,30,32)/b17-12+/t16-,19-,20-,24-/m1/s1
InChIKeyRGFASEDRGAWLOT-ATBRFMSISA-N
MW561.51 g/mol
LogP4.57
Rot. Bonds9

About N-[9-[(3aR,4R,6R,6aR)-6-[(E)-2-diethoxyphosphoryl-2-fluoroethenyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]benzamide

N-[9-[(3aR,4R,6R,6aR)-6-[(E)-2-diethoxyphosphoryl-2-fluoroethenyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]benzamide (PubChem CID 59289223) has the molecular formula C25H29FN5O7P and a molecular weight of 561.51 g/mol. Its IUPAC name is N-[9-[(3aR,4R,6R,6aR)-6-[(E)-2-diethoxyphosphoryl-2-fluoroethenyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]benzamide.

Molecular Properties

Compound NameN-[9-[(3aR,4R,6R,6aR)-6-[(E)-2-diethoxyphosphoryl-2-fluoroethenyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]benzamide
PubChem CID59289223
Molecular FormulaC25H29FN5O7P
Molecular Weight561.51 g/mol
Exact Mass561.18
IUPAC NameN-[9-[(3aR,4R,6R,6aR)-6-[(E)-2-diethoxyphosphoryl-2-fluoroethenyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]benzamide
SMILESCCOP(=O)(OCC)/C(F)=C/[C@H]1O[C@@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)[C@@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C25H29FN5O7P/c1-5-34-39(33,35-6-2)17(26)12-16-19-20(38-25(3,4)37-19)24(36-16)31-14-29-18-21(27-13-28-22(18)31)30-23(32)15-10-8-7-9-11-15/h7-14,16,19-20,24H,5-6H2,1-4H3,(H,27,28,30,32)/b17-12+/t16-,19-,20-,24-/m1/s1
InChIKeyRGFASEDRGAWLOT-ATBRFMSISA-N
XLogP4.57
TPSA135.92 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.51
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze N-[9-[(3aR,4R,6R,6aR)-6-[(E)-2-diethoxyphosphoryl-2-fluoroethenyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[9-[(3aR,4R,6R,6aR)-6-[(E)-2-diethoxyphosphoryl-2-fluoroethenyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]benzamide?
The IUPAC name of N-[9-[(3aR,4R,6R,6aR)-6-[(E)-2-diethoxyphosphoryl-2-fluoroethenyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]benzamide (CID 59289223) is N-[9-[(3aR,4R,6R,6aR)-6-[(E)-2-diethoxyphosphoryl-2-fluoroethenyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]benzamide.
What is the SMILES notation for N-[9-[(3aR,4R,6R,6aR)-6-[(E)-2-diethoxyphosphoryl-2-fluoroethenyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]benzamide?
The canonical SMILES for N-[9-[(3aR,4R,6R,6aR)-6-[(E)-2-diethoxyphosphoryl-2-fluoroethenyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]benzamide is CCOP(=O)(OCC)/C(F)=C/[C@H]1O[C@@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)[C@@H]2OC(C)(C)O[C@@H]21.
What is the InChIKey of N-[9-[(3aR,4R,6R,6aR)-6-[(E)-2-diethoxyphosphoryl-2-fluoroethenyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]benzamide?
The InChIKey is RGFASEDRGAWLOT-ATBRFMSISA-N. The full InChI is InChI=1S/C25H29FN5O7P/c1-5-34-39(33,35-6-2)17(26)12-16-19-20(38-25(3,4)37-19)24(36-16)31-14-29-18-21(27-13-28-22(18)31)30-23(32)15-10-8-7-9-11-15/h7-14,16,19-20,24H,5-6H2,1-4H3,(H,27,28,30,32)/b17-12+/t16-,19-,20-,24-/m1/s1.
What are the key properties of N-[9-[(3aR,4R,6R,6aR)-6-[(E)-2-diethoxyphosphoryl-2-fluoroethenyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]benzamide?
N-[9-[(3aR,4R,6R,6aR)-6-[(E)-2-diethoxyphosphoryl-2-fluoroethenyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]benzamide has a molecular weight of 561.51 g/mol, XLogP of 4.57, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[9-[(3aR,4R,6R,6aR)-6-[(E)-2-diethoxyphosphoryl-2-fluoroethenyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]benzamide is sourced from PubChem (CID 59289223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).