(2S)-2-amino-N-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-3-[4-(trifluoromethyl)phenyl]propanamide

C20H22F3N7O4 — CID 44601590

IUPAC(2S)-2-amino-N-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-3-[4-(trifluoromethyl)phenyl]propanamide
SMILESNc1ncnc2c1ncn2[C@@H]1O[C@H](CNC(=O)[C@@H](N)Cc2ccc(C(F)(F)F)cc2)[C@@H](O)[C@H]1O
InChIInChI=1S/C20H22F3N7O4/c21-20(22,23)10-3-1-9(2-4-10)5-11(24)18(33)26-6-12-14(31)15(32)19(34-12)30-8-29-13-16(25)27-7-28-17(13)30/h1-4,7-8,11-12,14-15,19,31-32H,5-6,24H2,(H,26,33)(H2,25,27,28)/t11-,12+,14+,15+,19+/m0/s1
InChIKeyWAIWQEPZCBJCFB-QTOWJTHWSA-N
MW481.44 g/mol
LogP-0.27
Rot. Bonds6

About (2S)-2-amino-N-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-3-[4-(trifluoromethyl)phenyl]propanamide

(2S)-2-amino-N-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-3-[4-(trifluoromethyl)phenyl]propanamide (PubChem CID 44601590) has the molecular formula C20H22F3N7O4 and a molecular weight of 481.44 g/mol. Its IUPAC name is (2S)-2-amino-N-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-3-[4-(trifluoromethyl)phenyl]propanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-3-[4-(trifluoromethyl)phenyl]propanamide
PubChem CID44601590
Molecular FormulaC20H22F3N7O4
Molecular Weight481.44 g/mol
Exact Mass481.17
IUPAC Name(2S)-2-amino-N-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-3-[4-(trifluoromethyl)phenyl]propanamide
SMILESNc1ncnc2c1ncn2[C@@H]1O[C@H](CNC(=O)[C@@H](N)Cc2ccc(C(F)(F)F)cc2)[C@@H](O)[C@H]1O
InChIInChI=1S/C20H22F3N7O4/c21-20(22,23)10-3-1-9(2-4-10)5-11(24)18(33)26-6-12-14(31)15(32)19(34-12)30-8-29-13-16(25)27-7-28-17(13)30/h1-4,7-8,11-12,14-15,19,31-32H,5-6,24H2,(H,26,33)(H2,25,27,28)/t11-,12+,14+,15+,19+/m0/s1
InChIKeyWAIWQEPZCBJCFB-QTOWJTHWSA-N
XLogP-0.27
TPSA174.43 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.44
LogP ≤ 5-0.27
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Analyze (2S)-2-amino-N-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-3-[4-(trifluoromethyl)phenyl]propanamide with MolForge

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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
(2S)-2-amino-N-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-4-methylsulfanylbutanamide
CID 44601595
(2S)-N-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-2-(methylamino)propanamide
CID 44601611
(2S)-2-amino-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]butanoic acid
CID 171344156
(2R)-2-amino-N-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-3-[3-(phenylmethoxymethyl)imidazol-4-yl]propanamide
CID 71578214
(2S)-2-amino-N-[(2S,3S,4S,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-3-phenylpropanamide
CID 131876900
N-[2-[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylcarbamoyl]phenyl]-2-(trifluoromethyl)benzamide
CID 134460273
(2S)-2-amino-N-[(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]-3-phenylpropanamide
CID 102086048
(2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-(bromomethyl)oxolane-3,4-diol
CID 15024543
6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[(sulfamoylamino)methyl]oxolan-2-yl]purine
CID 44620962
(2R,5S)-2-(6-aminopurin-9-yl)-5-(fluoromethyl)oxolane-3,4-diol;2-fluoroacetate
CID 160760555
(2R,3S,5S)-2-(6-aminopurin-9-yl)-5-(sulfanylmethyl)oxolane-3,4-diol
CID 59737005

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-3-[4-(trifluoromethyl)phenyl]propanamide?
The IUPAC name of (2S)-2-amino-N-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-3-[4-(trifluoromethyl)phenyl]propanamide (CID 44601590) is (2S)-2-amino-N-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-3-[4-(trifluoromethyl)phenyl]propanamide.
What is the SMILES notation for (2S)-2-amino-N-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-3-[4-(trifluoromethyl)phenyl]propanamide?
The canonical SMILES for (2S)-2-amino-N-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-3-[4-(trifluoromethyl)phenyl]propanamide is Nc1ncnc2c1ncn2[C@@H]1O[C@H](CNC(=O)[C@@H](N)Cc2ccc(C(F)(F)F)cc2)[C@@H](O)[C@H]1O.
What is the InChIKey of (2S)-2-amino-N-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-3-[4-(trifluoromethyl)phenyl]propanamide?
The InChIKey is WAIWQEPZCBJCFB-QTOWJTHWSA-N. The full InChI is InChI=1S/C20H22F3N7O4/c21-20(22,23)10-3-1-9(2-4-10)5-11(24)18(33)26-6-12-14(31)15(32)19(34-12)30-8-29-13-16(25)27-7-28-17(13)30/h1-4,7-8,11-12,14-15,19,31-32H,5-6,24H2,(H,26,33)(H2,25,27,28)/t11-,12+,14+,15+,19+/m0/s1.
What are the key properties of (2S)-2-amino-N-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-3-[4-(trifluoromethyl)phenyl]propanamide?
(2S)-2-amino-N-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-3-[4-(trifluoromethyl)phenyl]propanamide has a molecular weight of 481.44 g/mol, XLogP of -0.27, 6 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-3-[4-(trifluoromethyl)phenyl]propanamide is sourced from PubChem (CID 44601590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).