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

C20H22F3N7O4 — CID 10116737

IUPAC(2R,3S,4R)-2-(hydroxymethyl)-5-[6-[[(3R)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]amino]purin-9-yl]oxolane-3,4-diol
SMILESOC[C@H]1OC(n2cnc3c(N[C@@H]4CCN(c5ccc(C(F)(F)F)cn5)C4)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C20H22F3N7O4/c21-20(22,23)10-1-2-13(24-5-10)29-4-3-11(6-29)28-17-14-18(26-8-25-17)30(9-27-14)19-16(33)15(32)12(7-31)34-19/h1-2,5,8-9,11-12,15-16,19,31-33H,3-4,6-7H2,(H,25,26,28)/t11-,12-,15-,16-,19?/m1/s1
InChIKeyITJHDXWKUVQYAF-SHQIVCLASA-N
MW481.44 g/mol
LogP0.54
Rot. Bonds5

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

(2R,3S,4R)-2-(hydroxymethyl)-5-[6-[[(3R)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]amino]purin-9-yl]oxolane-3,4-diol (PubChem CID 10116737) has the molecular formula C20H22F3N7O4 and a molecular weight of 481.44 g/mol. Its IUPAC name is (2R,3S,4R)-2-(hydroxymethyl)-5-[6-[[(3R)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]amino]purin-9-yl]oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3S,4R)-2-(hydroxymethyl)-5-[6-[[(3R)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]amino]purin-9-yl]oxolane-3,4-diol
PubChem CID10116737
Molecular FormulaC20H22F3N7O4
Molecular Weight481.44 g/mol
Exact Mass481.17
IUPAC Name(2R,3S,4R)-2-(hydroxymethyl)-5-[6-[[(3R)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]amino]purin-9-yl]oxolane-3,4-diol
SMILESOC[C@H]1OC(n2cnc3c(N[C@@H]4CCN(c5ccc(C(F)(F)F)cn5)C4)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C20H22F3N7O4/c21-20(22,23)10-1-2-13(24-5-10)29-4-3-11(6-29)28-17-14-18(26-8-25-17)30(9-27-14)19-16(33)15(32)12(7-31)34-19/h1-2,5,8-9,11-12,15-16,19,31-33H,3-4,6-7H2,(H,25,26,28)/t11-,12-,15-,16-,19?/m1/s1
InChIKeyITJHDXWKUVQYAF-SHQIVCLASA-N
XLogP0.54
TPSA141.68 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.44
LogP ≤ 50.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

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

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Related Compounds

(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
(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
(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
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,5R)-2-[6-(cyclopentylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 56995921
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-[6-[[(3S)-1-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]amino]purin-9-yl]cyclopentyl]methanol
CID 142185182
(2R,5R)-2-[6-[(3-hydroxycyclopentyl)amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 57054435
[3-[[9-[3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]pyrrolidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 21074573
(2R,3S,4R)-2-(hydroxymethyl)-5-[6-(7-oxabicyclo[4.1.0]heptan-3-ylamino)purin-9-yl]oxolane-3,4-diol
CID 46876117
(2R)-2-(hydroxymethyl)-5-[6-(oxolan-3-ylamino)purin-9-yl]oxolane-3,4-diol
CID 134692763
(1R,2S,5R)-3-[6-[[(3S)-1-(5-chloro-2-pyridinyl)pyrrolidin-3-yl]amino]purin-9-yl]-5-(hydroxymethyl)cyclopentane-1,2-diol
CID 10225572

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R)-2-(hydroxymethyl)-5-[6-[[(3R)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]amino]purin-9-yl]oxolane-3,4-diol?
The IUPAC name of (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) is (2R,3S,4R)-2-(hydroxymethyl)-5-[6-[[(3R)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]amino]purin-9-yl]oxolane-3,4-diol.
What is the SMILES notation for (2R,3S,4R)-2-(hydroxymethyl)-5-[6-[[(3R)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]amino]purin-9-yl]oxolane-3,4-diol?
The canonical SMILES for (2R,3S,4R)-2-(hydroxymethyl)-5-[6-[[(3R)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]amino]purin-9-yl]oxolane-3,4-diol is OC[C@H]1OC(n2cnc3c(N[C@@H]4CCN(c5ccc(C(F)(F)F)cn5)C4)ncnc32)[C@H](O)[C@@H]1O.
What is the InChIKey of (2R,3S,4R)-2-(hydroxymethyl)-5-[6-[[(3R)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]amino]purin-9-yl]oxolane-3,4-diol?
The InChIKey is ITJHDXWKUVQYAF-SHQIVCLASA-N. The full InChI is InChI=1S/C20H22F3N7O4/c21-20(22,23)10-1-2-13(24-5-10)29-4-3-11(6-29)28-17-14-18(26-8-25-17)30(9-27-14)19-16(33)15(32)12(7-31)34-19/h1-2,5,8-9,11-12,15-16,19,31-33H,3-4,6-7H2,(H,25,26,28)/t11-,12-,15-,16-,19?/m1/s1.
What are the key properties of (2R,3S,4R)-2-(hydroxymethyl)-5-[6-[[(3R)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]amino]purin-9-yl]oxolane-3,4-diol?
(2R,3S,4R)-2-(hydroxymethyl)-5-[6-[[(3R)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]amino]purin-9-yl]oxolane-3,4-diol has a molecular weight of 481.44 g/mol, XLogP of 0.54, 5 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R)-2-(hydroxymethyl)-5-[6-[[(3R)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]amino]purin-9-yl]oxolane-3,4-diol is sourced from PubChem (CID 10116737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).