(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-[hydroxy-(2,3,5-trifluorophenyl)methyl]-3-methyloxolane-3,4-diol

C18H17F3N4O4 — CID 166770868

IUPAC(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-[hydroxy-(2,3,5-trifluorophenyl)methyl]-3-methyloxolane-3,4-diol
SMILESC[C@@]1(O)[C@@H](C(O)c2cc(F)cc(F)c2F)O[C@@H](n2ccc3c(N)ncnc32)[C@@H]1O
InChIInChI=1S/C18H17F3N4O4/c1-18(28)13(27)17(25-3-2-8-15(22)23-6-24-16(8)25)29-14(18)12(26)9-4-7(19)5-10(20)11(9)21/h2-6,12-14,17,26-28H,1H3,(H2,22,23,24)/t12?,13-,14+,17+,18-/m0/s1
InChIKeyWUIPPUGFMOGYEO-YKJFVLOVSA-N
MW410.35 g/mol
LogP1.17
Rot. Bonds3

About (2R,3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-[hydroxy-(2,3,5-trifluorophenyl)methyl]-3-methyloxolane-3,4-diol

(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-[hydroxy-(2,3,5-trifluorophenyl)methyl]-3-methyloxolane-3,4-diol (PubChem CID 166770868) has the molecular formula C18H17F3N4O4 and a molecular weight of 410.35 g/mol. Its IUPAC name is (2R,3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-[hydroxy-(2,3,5-trifluorophenyl)methyl]-3-methyloxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-[hydroxy-(2,3,5-trifluorophenyl)methyl]-3-methyloxolane-3,4-diol
PubChem CID166770868
Molecular FormulaC18H17F3N4O4
Molecular Weight410.35 g/mol
Exact Mass410.12
IUPAC Name(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-[hydroxy-(2,3,5-trifluorophenyl)methyl]-3-methyloxolane-3,4-diol
SMILESC[C@@]1(O)[C@@H](C(O)c2cc(F)cc(F)c2F)O[C@@H](n2ccc3c(N)ncnc32)[C@@H]1O
InChIInChI=1S/C18H17F3N4O4/c1-18(28)13(27)17(25-3-2-8-15(22)23-6-24-16(8)25)29-14(18)12(26)9-4-7(19)5-10(20)11(9)21/h2-6,12-14,17,26-28H,1H3,(H2,22,23,24)/t12?,13-,14+,17+,18-/m0/s1
InChIKeyWUIPPUGFMOGYEO-YKJFVLOVSA-N
XLogP1.17
TPSA126.65 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.35
LogP ≤ 51.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-[(R)-(2,3-difluorophenyl)-hydroxymethyl]-3-methyloxolane-3,4-diol
CID 161339467
(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-[(S)-hydroxy-(2-methylphenyl)methyl]-3-methyloxolane-3,4-diol
CID 161416049
(2R,3S,4R,5R)-5-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2-[[3-(difluoromethyl)-2,5-difluorophenyl]-hydroxymethyl]-3-methyloxolane-3,4-diol
CID 146347145
(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-[[4-fluoro-3-(trifluoromethyl)phenyl]-hydroxymethyl]-3-methyloxolane-3,4-diol
CID 137479677
(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-[(3,4-dichlorophenyl)-hydroxymethyl]-3-methyloxolane-3,4-diol;sulfuric acid
CID 137479779
(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-[1-[3-(difluoromethyl)-5-fluorophenyl]ethenyl]-3-methyloxolane-3,4-diol
CID 153401794
(2R)-2-[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxy-3-methyloxolan-2-yl]-2-(3,4-dichlorophenyl)acetaldehyde
CID 167109871
(2R,3S,4R,5R)-2-[(R)-[3-(difluoromethyl)phenyl]-hydroxymethyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol
CID 160857685
(2R,3S,4R,5R)-2-[(R)-(4-chloro-3-fluorophenyl)-hydroxymethyl]-5-[4-(methoxyamino)pyrrolo[2,3-d]pyrimidin-7-yl]-3-methyloxolane-3,4-diol
CID 137479724
(2R,3S,4R,5R)-2-[(R)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol
CID 137479755
(2R,3S,4R,5R)-2-[(4-chlorophenyl)-hydroxymethyl]-5-[4-(hydroxyamino)pyrrolo[2,3-d]pyrimidin-7-yl]-3-methyloxolane-3,4-diol;hydrochloride
CID 137479691
(2R,3R,4S,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[(3,4-difluorophenyl)-hydroxymethyl]oxolane-3,4-diol
CID 122669398

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-[hydroxy-(2,3,5-trifluorophenyl)methyl]-3-methyloxolane-3,4-diol?
The IUPAC name of (2R,3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-[hydroxy-(2,3,5-trifluorophenyl)methyl]-3-methyloxolane-3,4-diol (CID 166770868) is (2R,3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-[hydroxy-(2,3,5-trifluorophenyl)methyl]-3-methyloxolane-3,4-diol.
What is the SMILES notation for (2R,3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-[hydroxy-(2,3,5-trifluorophenyl)methyl]-3-methyloxolane-3,4-diol?
The canonical SMILES for (2R,3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-[hydroxy-(2,3,5-trifluorophenyl)methyl]-3-methyloxolane-3,4-diol is C[C@@]1(O)[C@@H](C(O)c2cc(F)cc(F)c2F)O[C@@H](n2ccc3c(N)ncnc32)[C@@H]1O.
What is the InChIKey of (2R,3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-[hydroxy-(2,3,5-trifluorophenyl)methyl]-3-methyloxolane-3,4-diol?
The InChIKey is WUIPPUGFMOGYEO-YKJFVLOVSA-N. The full InChI is InChI=1S/C18H17F3N4O4/c1-18(28)13(27)17(25-3-2-8-15(22)23-6-24-16(8)25)29-14(18)12(26)9-4-7(19)5-10(20)11(9)21/h2-6,12-14,17,26-28H,1H3,(H2,22,23,24)/t12?,13-,14+,17+,18-/m0/s1.
What are the key properties of (2R,3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-[hydroxy-(2,3,5-trifluorophenyl)methyl]-3-methyloxolane-3,4-diol?
(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-[hydroxy-(2,3,5-trifluorophenyl)methyl]-3-methyloxolane-3,4-diol has a molecular weight of 410.35 g/mol, XLogP of 1.17, 3 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-[hydroxy-(2,3,5-trifluorophenyl)methyl]-3-methyloxolane-3,4-diol is sourced from PubChem (CID 166770868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).