N-[2-[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylcarbamoyl]phenyl]-2-(trifluoromethyl)benzamide

C25H22F3N7O5 — CID 134460273

IUPACN-[2-[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylcarbamoyl]phenyl]-2-(trifluoromethyl)benzamide
SMILESNc1ncnc2c1ncn2C1OC(CNC(=O)c2ccccc2NC(=O)c2ccccc2C(F)(F)F)C(O)C1O
InChIInChI=1S/C25H22F3N7O5/c26-25(27,28)14-7-3-1-5-12(14)23(39)34-15-8-4-2-6-13(15)22(38)30-9-16-18(36)19(37)24(40-16)35-11-33-17-20(29)31-10-32-21(17)35/h1-8,10-11,16,18-19,24,36-37H,9H2,(H,30,38)(H,34,39)(H2,29,31,32)
InChIKeyDLULAEYLTANFLZ-UHFFFAOYSA-N
MW557.49 g/mol
LogP1.73
Rot. Bonds6

About N-[2-[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylcarbamoyl]phenyl]-2-(trifluoromethyl)benzamide

N-[2-[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylcarbamoyl]phenyl]-2-(trifluoromethyl)benzamide (PubChem CID 134460273) has the molecular formula C25H22F3N7O5 and a molecular weight of 557.49 g/mol. Its IUPAC name is N-[2-[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylcarbamoyl]phenyl]-2-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[2-[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylcarbamoyl]phenyl]-2-(trifluoromethyl)benzamide
PubChem CID134460273
Molecular FormulaC25H22F3N7O5
Molecular Weight557.49 g/mol
Exact Mass557.16
IUPAC NameN-[2-[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylcarbamoyl]phenyl]-2-(trifluoromethyl)benzamide
SMILESNc1ncnc2c1ncn2C1OC(CNC(=O)c2ccccc2NC(=O)c2ccccc2C(F)(F)F)C(O)C1O
InChIInChI=1S/C25H22F3N7O5/c26-25(27,28)14-7-3-1-5-12(14)23(39)34-15-8-4-2-6-13(15)22(38)30-9-16-18(36)19(37)24(40-16)35-11-33-17-20(29)31-10-32-21(17)35/h1-8,10-11,16,18-19,24,36-37H,9H2,(H,30,38)(H,34,39)(H2,29,31,32)
InChIKeyDLULAEYLTANFLZ-UHFFFAOYSA-N
XLogP1.73
TPSA177.51 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.49
LogP ≤ 51.73
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

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Related Compounds

(2S)-2-amino-N-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-3-phenylpropanamide
CID 44601593
6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[(sulfamoylamino)methyl]oxolan-2-yl]purine
CID 44620962
[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[1,1-difluoro-2-(2-hydroxyphenyl)-2-oxoethyl]phosphinic acid
CID 89355968
N-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-N'-(1-oxo-2,3-dihydroisoindol-4-yl)propanediamide
CID 10167509
(2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-(bromomethyl)oxolane-3,4-diol
CID 15024543
methyl 2-[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]acetate
CID 131858771
(2R,5S)-2-(6-aminopurin-9-yl)-5-(fluoromethyl)oxolane-3,4-diol;2-fluoroacetate
CID 160760555
N-[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-N'-(1-hydroxy-2H-isoindol-4-yl)hexanediamide
CID 91573459
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;trifluoromethanesulfonic acid
CID 87060048
N-[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-N'-(1-hydroxy-2H-isoindol-4-yl)decanediamide
CID 91003040
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolane-3,4-diol
CID 123223819
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 23279550

Frequently Asked Questions

What is the IUPAC name of N-[2-[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylcarbamoyl]phenyl]-2-(trifluoromethyl)benzamide?
The IUPAC name of N-[2-[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylcarbamoyl]phenyl]-2-(trifluoromethyl)benzamide (CID 134460273) is N-[2-[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylcarbamoyl]phenyl]-2-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[2-[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylcarbamoyl]phenyl]-2-(trifluoromethyl)benzamide?
The canonical SMILES for N-[2-[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylcarbamoyl]phenyl]-2-(trifluoromethyl)benzamide is Nc1ncnc2c1ncn2C1OC(CNC(=O)c2ccccc2NC(=O)c2ccccc2C(F)(F)F)C(O)C1O.
What is the InChIKey of N-[2-[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylcarbamoyl]phenyl]-2-(trifluoromethyl)benzamide?
The InChIKey is DLULAEYLTANFLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F3N7O5/c26-25(27,28)14-7-3-1-5-12(14)23(39)34-15-8-4-2-6-13(15)22(38)30-9-16-18(36)19(37)24(40-16)35-11-33-17-20(29)31-10-32-21(17)35/h1-8,10-11,16,18-19,24,36-37H,9H2,(H,30,38)(H,34,39)(H2,29,31,32).
What are the key properties of N-[2-[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylcarbamoyl]phenyl]-2-(trifluoromethyl)benzamide?
N-[2-[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylcarbamoyl]phenyl]-2-(trifluoromethyl)benzamide has a molecular weight of 557.49 g/mol, XLogP of 1.73, 6 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylcarbamoyl]phenyl]-2-(trifluoromethyl)benzamide is sourced from PubChem (CID 134460273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).