N-benzoyl-N-[9-[(2R,5R)-3-hydroxy-5-(hydroxymethyl)-4-[3-[(2,2,2-trifluoroacetyl)amino]propoxy]oxolan-2-yl]purin-6-yl]benzamide

C29H27F3N6O7 — CID 87801186

IUPACN-benzoyl-N-[9-[(2R,5R)-3-hydroxy-5-(hydroxymethyl)-4-[3-[(2,2,2-trifluoroacetyl)amino]propoxy]oxolan-2-yl]purin-6-yl]benzamide
SMILESO=C(c1ccccc1)N(C(=O)c1ccccc1)c1ncnc2c1ncn2[C@@H]1O[C@H](CO)C(OCCCNC(=O)C(F)(F)F)C1O
InChIInChI=1S/C29H27F3N6O7/c30-29(31,32)28(43)33-12-7-13-44-22-19(14-39)45-27(21(22)40)37-16-36-20-23(37)34-15-35-24(20)38(25(41)17-8-3-1-4-9-17)26(42)18-10-5-2-6-11-18/h1-6,8-11,15-16,19,21-22,27,39-40H,7,12-14H2,(H,33,43)/t19-,21?,22?,27-/m1/s1
InChIKeyWYTFPPDLDRZEBH-AQWJDGEOSA-N
MW628.56 g/mol
LogP2.02
Rot. Bonds10

About N-benzoyl-N-[9-[(2R,5R)-3-hydroxy-5-(hydroxymethyl)-4-[3-[(2,2,2-trifluoroacetyl)amino]propoxy]oxolan-2-yl]purin-6-yl]benzamide

N-benzoyl-N-[9-[(2R,5R)-3-hydroxy-5-(hydroxymethyl)-4-[3-[(2,2,2-trifluoroacetyl)amino]propoxy]oxolan-2-yl]purin-6-yl]benzamide (PubChem CID 87801186) has the molecular formula C29H27F3N6O7 and a molecular weight of 628.56 g/mol. Its IUPAC name is N-benzoyl-N-[9-[(2R,5R)-3-hydroxy-5-(hydroxymethyl)-4-[3-[(2,2,2-trifluoroacetyl)amino]propoxy]oxolan-2-yl]purin-6-yl]benzamide.

Molecular Properties

Compound NameN-benzoyl-N-[9-[(2R,5R)-3-hydroxy-5-(hydroxymethyl)-4-[3-[(2,2,2-trifluoroacetyl)amino]propoxy]oxolan-2-yl]purin-6-yl]benzamide
PubChem CID87801186
Molecular FormulaC29H27F3N6O7
Molecular Weight628.56 g/mol
Exact Mass628.19
IUPAC NameN-benzoyl-N-[9-[(2R,5R)-3-hydroxy-5-(hydroxymethyl)-4-[3-[(2,2,2-trifluoroacetyl)amino]propoxy]oxolan-2-yl]purin-6-yl]benzamide
SMILESO=C(c1ccccc1)N(C(=O)c1ccccc1)c1ncnc2c1ncn2[C@@H]1O[C@H](CO)C(OCCCNC(=O)C(F)(F)F)C1O
InChIInChI=1S/C29H27F3N6O7/c30-29(31,32)28(43)33-12-7-13-44-22-19(14-39)45-27(21(22)40)37-16-36-20-23(37)34-15-35-24(20)38(25(41)17-8-3-1-4-9-17)26(42)18-10-5-2-6-11-18/h1-6,8-11,15-16,19,21-22,27,39-40H,7,12-14H2,(H,33,43)/t19-,21?,22?,27-/m1/s1
InChIKeyWYTFPPDLDRZEBH-AQWJDGEOSA-N
XLogP2.02
TPSA169.00 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.56
LogP ≤ 52.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-benzoyl-N-[9-[(2R,5R)-3-hydroxy-5-(hydroxymethyl)-4-[3-[(2,2,2-trifluoroacetyl)amino]propoxy]oxolan-2-yl]purin-6-yl]benzamide?
The IUPAC name of N-benzoyl-N-[9-[(2R,5R)-3-hydroxy-5-(hydroxymethyl)-4-[3-[(2,2,2-trifluoroacetyl)amino]propoxy]oxolan-2-yl]purin-6-yl]benzamide (CID 87801186) is N-benzoyl-N-[9-[(2R,5R)-3-hydroxy-5-(hydroxymethyl)-4-[3-[(2,2,2-trifluoroacetyl)amino]propoxy]oxolan-2-yl]purin-6-yl]benzamide.
What is the SMILES notation for N-benzoyl-N-[9-[(2R,5R)-3-hydroxy-5-(hydroxymethyl)-4-[3-[(2,2,2-trifluoroacetyl)amino]propoxy]oxolan-2-yl]purin-6-yl]benzamide?
The canonical SMILES for N-benzoyl-N-[9-[(2R,5R)-3-hydroxy-5-(hydroxymethyl)-4-[3-[(2,2,2-trifluoroacetyl)amino]propoxy]oxolan-2-yl]purin-6-yl]benzamide is O=C(c1ccccc1)N(C(=O)c1ccccc1)c1ncnc2c1ncn2[C@@H]1O[C@H](CO)C(OCCCNC(=O)C(F)(F)F)C1O.
What is the InChIKey of N-benzoyl-N-[9-[(2R,5R)-3-hydroxy-5-(hydroxymethyl)-4-[3-[(2,2,2-trifluoroacetyl)amino]propoxy]oxolan-2-yl]purin-6-yl]benzamide?
The InChIKey is WYTFPPDLDRZEBH-AQWJDGEOSA-N. The full InChI is InChI=1S/C29H27F3N6O7/c30-29(31,32)28(43)33-12-7-13-44-22-19(14-39)45-27(21(22)40)37-16-36-20-23(37)34-15-35-24(20)38(25(41)17-8-3-1-4-9-17)26(42)18-10-5-2-6-11-18/h1-6,8-11,15-16,19,21-22,27,39-40H,7,12-14H2,(H,33,43)/t19-,21?,22?,27-/m1/s1.
What are the key properties of N-benzoyl-N-[9-[(2R,5R)-3-hydroxy-5-(hydroxymethyl)-4-[3-[(2,2,2-trifluoroacetyl)amino]propoxy]oxolan-2-yl]purin-6-yl]benzamide?
N-benzoyl-N-[9-[(2R,5R)-3-hydroxy-5-(hydroxymethyl)-4-[3-[(2,2,2-trifluoroacetyl)amino]propoxy]oxolan-2-yl]purin-6-yl]benzamide has a molecular weight of 628.56 g/mol, XLogP of 2.02, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzoyl-N-[9-[(2R,5R)-3-hydroxy-5-(hydroxymethyl)-4-[3-[(2,2,2-trifluoroacetyl)amino]propoxy]oxolan-2-yl]purin-6-yl]benzamide is sourced from PubChem (CID 87801186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).