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

C19H22N4O4 — CID 161416049

IUPAC(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-[(S)-hydroxy-(2-methylphenyl)methyl]-3-methyloxolane-3,4-diol
SMILESCc1ccccc1[C@H](O)[C@H]1O[C@@H](n2ccc3c(N)ncnc32)[C@H](O)[C@]1(C)O
InChIInChI=1S/C19H22N4O4/c1-10-5-3-4-6-11(10)13(24)15-19(2,26)14(25)18(27-15)23-8-7-12-16(20)21-9-22-17(12)23/h3-9,13-15,18,24-26H,1-2H3,(H2,20,21,22)/t13-,14-,15+,18+,19-/m0/s1
InChIKeyVWCGFTOPBOYMBA-JCEKIRTPSA-N
MW370.41 g/mol
LogP1.06
Rot. Bonds3

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

(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-[(S)-hydroxy-(2-methylphenyl)methyl]-3-methyloxolane-3,4-diol (PubChem CID 161416049) has the molecular formula C19H22N4O4 and a molecular weight of 370.41 g/mol. Its IUPAC name is (2R,3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-[(S)-hydroxy-(2-methylphenyl)methyl]-3-methyloxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-[(S)-hydroxy-(2-methylphenyl)methyl]-3-methyloxolane-3,4-diol
PubChem CID161416049
Molecular FormulaC19H22N4O4
Molecular Weight370.41 g/mol
Exact Mass370.16
IUPAC Name(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-[(S)-hydroxy-(2-methylphenyl)methyl]-3-methyloxolane-3,4-diol
SMILESCc1ccccc1[C@H](O)[C@H]1O[C@@H](n2ccc3c(N)ncnc32)[C@H](O)[C@]1(C)O
InChIInChI=1S/C19H22N4O4/c1-10-5-3-4-6-11(10)13(24)15-19(2,26)14(25)18(27-15)23-8-7-12-16(20)21-9-22-17(12)23/h3-9,13-15,18,24-26H,1-2H3,(H2,20,21,22)/t13-,14-,15+,18+,19-/m0/s1
InChIKeyVWCGFTOPBOYMBA-JCEKIRTPSA-N
XLogP1.06
TPSA126.65 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.41
LogP ≤ 51.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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

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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-[hydroxy-(2,3,5-trifluorophenyl)methyl]-3-methyloxolane-3,4-diol
CID 166770868
(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-[[4-fluoro-3-(trifluoromethyl)phenyl]-hydroxymethyl]-3-methyloxolane-3,4-diol
CID 137479677
(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-[(R)-[3-(difluoromethyl)phenyl]-hydroxymethyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol
CID 160857685
(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)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-[(R)-(3-chloro-4-methylphenyl)-hydroxymethyl]-3-methyloxolane-3,4-diol;azane;[(R)-[(2R,3S,4R,5R)-5-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxy-3-methyloxolan-2-yl]-(3,4-dichlorophenyl)methyl] benzoate;methane;triiodovanadium
CID 167679770
(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)-2-[(4-chlorophenyl)-hydroxymethyl]-5-[4-(hydroxyamino)pyrrolo[2,3-d]pyrimidin-7-yl]-3-methyloxolane-3,4-diol;hydrochloride
CID 137479691
(3R,4S)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[(S)-hydroxy(phenyl)methyl]oxolane-3,4-diol
CID 166161383
(2R,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,5-dimethyloxolane-3,4-diol
CID 163953198

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-[(S)-hydroxy-(2-methylphenyl)methyl]-3-methyloxolane-3,4-diol?
The IUPAC name of (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) is (2R,3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-[(S)-hydroxy-(2-methylphenyl)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-[(S)-hydroxy-(2-methylphenyl)methyl]-3-methyloxolane-3,4-diol?
The canonical SMILES for (2R,3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-[(S)-hydroxy-(2-methylphenyl)methyl]-3-methyloxolane-3,4-diol is Cc1ccccc1[C@H](O)[C@H]1O[C@@H](n2ccc3c(N)ncnc32)[C@H](O)[C@]1(C)O.
What is the InChIKey of (2R,3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-[(S)-hydroxy-(2-methylphenyl)methyl]-3-methyloxolane-3,4-diol?
The InChIKey is VWCGFTOPBOYMBA-JCEKIRTPSA-N. The full InChI is InChI=1S/C19H22N4O4/c1-10-5-3-4-6-11(10)13(24)15-19(2,26)14(25)18(27-15)23-8-7-12-16(20)21-9-22-17(12)23/h3-9,13-15,18,24-26H,1-2H3,(H2,20,21,22)/t13-,14-,15+,18+,19-/m0/s1.
What are the key properties of (2R,3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-[(S)-hydroxy-(2-methylphenyl)methyl]-3-methyloxolane-3,4-diol?
(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-[(S)-hydroxy-(2-methylphenyl)methyl]-3-methyloxolane-3,4-diol has a molecular weight of 370.41 g/mol, XLogP of 1.06, 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-[(S)-hydroxy-(2-methylphenyl)methyl]-3-methyloxolane-3,4-diol is sourced from PubChem (CID 161416049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).