(2R,3R,4S,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[1-(4-chlorophenyl)ethyl]oxolane-3,4-diol;hydrochloride

C18H20Cl2N4O3 — CID 155169693

IUPAC(2R,3R,4S,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[1-(4-chlorophenyl)ethyl]oxolane-3,4-diol;hydrochloride
SMILESCC(c1ccc(Cl)cc1)[C@H]1O[C@@H](n2ccc3c(N)ncnc32)[C@H](O)[C@@H]1O.Cl
InChIInChI=1S/C18H19ClN4O3.ClH/c1-9(10-2-4-11(19)5-3-10)15-13(24)14(25)18(26-15)23-7-6-12-16(20)21-8-22-17(12)23;/h2-9,13-15,18,24-25H,1H3,(H2,20,21,22);1H/t9?,13-,14+,15+,18+;/m0./s1
InChIKeyYQPKFPHCQAXCQA-PNVAAXFMSA-N
MW411.29 g/mol
LogP2.51
Rot. Bonds3

About (2R,3R,4S,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[1-(4-chlorophenyl)ethyl]oxolane-3,4-diol;hydrochloride

(2R,3R,4S,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[1-(4-chlorophenyl)ethyl]oxolane-3,4-diol;hydrochloride (PubChem CID 155169693) has the molecular formula C18H20Cl2N4O3 and a molecular weight of 411.29 g/mol. Its IUPAC name is (2R,3R,4S,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[1-(4-chlorophenyl)ethyl]oxolane-3,4-diol;hydrochloride.

Molecular Properties

Compound Name(2R,3R,4S,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[1-(4-chlorophenyl)ethyl]oxolane-3,4-diol;hydrochloride
PubChem CID155169693
Molecular FormulaC18H20Cl2N4O3
Molecular Weight411.29 g/mol
Exact Mass410.09
IUPAC Name(2R,3R,4S,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[1-(4-chlorophenyl)ethyl]oxolane-3,4-diol;hydrochloride
SMILESCC(c1ccc(Cl)cc1)[C@H]1O[C@@H](n2ccc3c(N)ncnc32)[C@H](O)[C@@H]1O.Cl
InChIInChI=1S/C18H19ClN4O3.ClH/c1-9(10-2-4-11(19)5-3-10)15-13(24)14(25)18(26-15)23-7-6-12-16(20)21-8-22-17(12)23;/h2-9,13-15,18,24-25H,1H3,(H2,20,21,22);1H/t9?,13-,14+,15+,18+;/m0./s1
InChIKeyYQPKFPHCQAXCQA-PNVAAXFMSA-N
XLogP2.51
TPSA106.42 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.29
LogP ≤ 52.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (2R,3R,4S,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[1-(4-chlorophenyl)ethyl]oxolane-3,4-diol;hydrochloride with MolForge

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Related Compounds

(2R,3R,4S,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[(3,4-difluorophenyl)-hydroxymethyl]oxolane-3,4-diol
CID 122669398
(2S,3R,4S,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[(R)-(4-chloro-3-fluorophenyl)-hydroxymethyl]oxolane-3,4-diol
CID 164584842
(3R,4S)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[(S)-hydroxy(phenyl)methyl]oxolane-3,4-diol
CID 166161383
(2R,3R,4S,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[5-chloro-2-(hydroxymethyl)phenyl]-hydroxymethyl]oxolane-3,4-diol
CID 135316524
2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[(R)-[4-chloro-2-(hydroxymethyl)phenyl]-hydroxymethyl]oxolane-3,4-diol
CID 135317014
2-[amino-(3,4-difluorophenyl)methyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol
CID 122496916
(2R,3S,4R,5R)-2-[(R)-(3-chloro-4-fluorophenyl)-hydroxymethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol
CID 122496932
(2R,3R,4R,5S,6S,7R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-7-(hydroxymethyl)oxepane-3,4,5,6-tetrol
CID 71171797
O-methyl N-[7-[(2R,3R,4S,5R)-5-[(R)-(4-chlorophenyl)-hydroxymethyl]-3,4-dihydroxyoxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]carbamothioate
CID 142419840
[7-[(2R,3R,4S,5R)-5-[(R)-(4-chlorophenyl)-hydroxymethyl]-3,4-dihydroxyoxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]carbamothioic S-acid
CID 135317035
4-amino-8-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[(1R)-1-hydroxyethyl]oxolan-2-yl]pyrido[2,3-d]pyrimidin-5-one
CID 10494993
(1R,2S,3R,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[(4-chlorophenyl)-hydroxymethyl]cyclopentane-1,2-diol
CID 135318860

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[1-(4-chlorophenyl)ethyl]oxolane-3,4-diol;hydrochloride?
The IUPAC name of (2R,3R,4S,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[1-(4-chlorophenyl)ethyl]oxolane-3,4-diol;hydrochloride (CID 155169693) is (2R,3R,4S,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[1-(4-chlorophenyl)ethyl]oxolane-3,4-diol;hydrochloride.
What is the SMILES notation for (2R,3R,4S,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[1-(4-chlorophenyl)ethyl]oxolane-3,4-diol;hydrochloride?
The canonical SMILES for (2R,3R,4S,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[1-(4-chlorophenyl)ethyl]oxolane-3,4-diol;hydrochloride is CC(c1ccc(Cl)cc1)[C@H]1O[C@@H](n2ccc3c(N)ncnc32)[C@H](O)[C@@H]1O.Cl.
What is the InChIKey of (2R,3R,4S,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[1-(4-chlorophenyl)ethyl]oxolane-3,4-diol;hydrochloride?
The InChIKey is YQPKFPHCQAXCQA-PNVAAXFMSA-N. The full InChI is InChI=1S/C18H19ClN4O3.ClH/c1-9(10-2-4-11(19)5-3-10)15-13(24)14(25)18(26-15)23-7-6-12-16(20)21-8-22-17(12)23;/h2-9,13-15,18,24-25H,1H3,(H2,20,21,22);1H/t9?,13-,14+,15+,18+;/m0./s1.
What are the key properties of (2R,3R,4S,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[1-(4-chlorophenyl)ethyl]oxolane-3,4-diol;hydrochloride?
(2R,3R,4S,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[1-(4-chlorophenyl)ethyl]oxolane-3,4-diol;hydrochloride has a molecular weight of 411.29 g/mol, XLogP of 2.51, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[1-(4-chlorophenyl)ethyl]oxolane-3,4-diol;hydrochloride is sourced from PubChem (CID 155169693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).