(3S,4R,5R)-2-(methoxymethyl)-5-[6-[[(3S)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]amino]purin-9-yl]oxolane-3,4-diol

C21H24F3N7O4 — CID 154332523

IUPAC(3S,4R,5R)-2-(methoxymethyl)-5-[6-[[(3S)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]amino]purin-9-yl]oxolane-3,4-diol
SMILESCOCC1O[C@@H](n2cnc3c(N[C@H]4CCN(c5ccc(C(F)(F)F)cn5)C4)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C21H24F3N7O4/c1-34-8-13-16(32)17(33)20(35-13)31-10-28-15-18(26-9-27-19(15)31)29-12-4-5-30(7-12)14-3-2-11(6-25-14)21(22,23)24/h2-3,6,9-10,12-13,16-17,20,32-33H,4-5,7-8H2,1H3,(H,26,27,29)/t12-,13?,16+,17+,20+/m0/s1
InChIKeyCJQLANWPFCSREL-GZSDLCIJSA-N
MW495.46 g/mol
LogP1.20
Rot. Bonds6

About (3S,4R,5R)-2-(methoxymethyl)-5-[6-[[(3S)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]amino]purin-9-yl]oxolane-3,4-diol

(3S,4R,5R)-2-(methoxymethyl)-5-[6-[[(3S)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]amino]purin-9-yl]oxolane-3,4-diol (PubChem CID 154332523) has the molecular formula C21H24F3N7O4 and a molecular weight of 495.46 g/mol. Its IUPAC name is (3S,4R,5R)-2-(methoxymethyl)-5-[6-[[(3S)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]amino]purin-9-yl]oxolane-3,4-diol.

Molecular Properties

Compound Name(3S,4R,5R)-2-(methoxymethyl)-5-[6-[[(3S)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]amino]purin-9-yl]oxolane-3,4-diol
PubChem CID154332523
Molecular FormulaC21H24F3N7O4
Molecular Weight495.46 g/mol
Exact Mass495.18
IUPAC Name(3S,4R,5R)-2-(methoxymethyl)-5-[6-[[(3S)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]amino]purin-9-yl]oxolane-3,4-diol
SMILESCOCC1O[C@@H](n2cnc3c(N[C@H]4CCN(c5ccc(C(F)(F)F)cn5)C4)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C21H24F3N7O4/c1-34-8-13-16(32)17(33)20(35-13)31-10-28-15-18(26-9-27-19(15)31)29-12-4-5-30(7-12)14-3-2-11(6-25-14)21(22,23)24/h2-3,6,9-10,12-13,16-17,20,32-33H,4-5,7-8H2,1H3,(H,26,27,29)/t12-,13?,16+,17+,20+/m0/s1
InChIKeyCJQLANWPFCSREL-GZSDLCIJSA-N
XLogP1.20
TPSA130.68 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.46
LogP ≤ 51.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze (3S,4R,5R)-2-(methoxymethyl)-5-[6-[[(3S)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]amino]purin-9-yl]oxolane-3,4-diol with MolForge

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Related Compounds

(2R,3S,4R)-2-(hydroxymethyl)-5-[6-[[(3R)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]amino]purin-9-yl]oxolane-3,4-diol
CID 10116737
(2R,3R,4S,5R)-2-(hydroxymethyl)-5-[6-[[(3S)-1-(5-methyl-2-pyridinyl)pyrrolidin-3-yl]amino]purin-9-yl]oxolane-3,4-diol
CID 18725647
9-[(3aS,4R,6R,6aR)-6-(methoxymethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-N-[(3S)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]purin-6-amine
CID 59062051
3-(propan-2-yloxymethyl)-5-[6-[[(3S)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]amino]purin-9-yl]cyclopentane-1,2-diol
CID 70341720
(2R,3R,4S,5R)-2-(hydroxymethyl)-5-[6-[[(3S)-1-(5-methylsulfanyl-2-pyridinyl)pyrrolidin-3-yl]amino]purin-9-yl]oxolane-3,4-diol
CID 18725646
[(2R,3S,4R,5R)-5-[6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl hydrogen sulfite
CID 53390268
[3-[6-[[(3S)-1-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]amino]purin-9-yl]cyclopentyl]methanol
CID 142185182
2-[6-(cyclopentylamino)purin-9-yl]-5-ethyloxolane-3,4-diol
CID 76777733
(2R,3S,4R,5R)-2-[[deuterio(tritio)methoxy]methyl]-5-[6-[[(3R)-oxolan-3-yl]amino]purin-9-yl]oxolane-3,4-diol
CID 59070007
[3-[[9-[3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]pyrrolidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 21074573
(2R,3R,4S,5R)-2-[6-(cyclopentylamino)purin-9-yl]-5-(2-cyclopentylethyl)oxolane-3,4-diol
CID 21021557
(2R,3R,4S,5R)-2-[6-(cyclopentylamino)purin-9-yl]-5-[[hydroperoxy(hydroxy)amino]oxymethyl]oxolane-3,4-diol
CID 88892627

Frequently Asked Questions

What is the IUPAC name of (3S,4R,5R)-2-(methoxymethyl)-5-[6-[[(3S)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]amino]purin-9-yl]oxolane-3,4-diol?
The IUPAC name of (3S,4R,5R)-2-(methoxymethyl)-5-[6-[[(3S)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]amino]purin-9-yl]oxolane-3,4-diol (CID 154332523) is (3S,4R,5R)-2-(methoxymethyl)-5-[6-[[(3S)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]amino]purin-9-yl]oxolane-3,4-diol.
What is the SMILES notation for (3S,4R,5R)-2-(methoxymethyl)-5-[6-[[(3S)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]amino]purin-9-yl]oxolane-3,4-diol?
The canonical SMILES for (3S,4R,5R)-2-(methoxymethyl)-5-[6-[[(3S)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]amino]purin-9-yl]oxolane-3,4-diol is COCC1O[C@@H](n2cnc3c(N[C@H]4CCN(c5ccc(C(F)(F)F)cn5)C4)ncnc32)[C@H](O)[C@@H]1O.
What is the InChIKey of (3S,4R,5R)-2-(methoxymethyl)-5-[6-[[(3S)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]amino]purin-9-yl]oxolane-3,4-diol?
The InChIKey is CJQLANWPFCSREL-GZSDLCIJSA-N. The full InChI is InChI=1S/C21H24F3N7O4/c1-34-8-13-16(32)17(33)20(35-13)31-10-28-15-18(26-9-27-19(15)31)29-12-4-5-30(7-12)14-3-2-11(6-25-14)21(22,23)24/h2-3,6,9-10,12-13,16-17,20,32-33H,4-5,7-8H2,1H3,(H,26,27,29)/t12-,13?,16+,17+,20+/m0/s1.
What are the key properties of (3S,4R,5R)-2-(methoxymethyl)-5-[6-[[(3S)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]amino]purin-9-yl]oxolane-3,4-diol?
(3S,4R,5R)-2-(methoxymethyl)-5-[6-[[(3S)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]amino]purin-9-yl]oxolane-3,4-diol has a molecular weight of 495.46 g/mol, XLogP of 1.20, 6 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,5R)-2-(methoxymethyl)-5-[6-[[(3S)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]amino]purin-9-yl]oxolane-3,4-diol is sourced from PubChem (CID 154332523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).