2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[(R)-[4-chloro-2-(hydroxymethyl)phenyl]-hydroxymethyl]oxolane-3,4-diol

C18H19ClN4O5 — CID 135317014

IUPAC2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[(R)-[4-chloro-2-(hydroxymethyl)phenyl]-hydroxymethyl]oxolane-3,4-diol
SMILESNc1ncnc2c1ccn2C1OC([C@H](O)c2ccc(Cl)cc2CO)C(O)C1O
InChIInChI=1S/C18H19ClN4O5/c19-9-1-2-10(8(5-9)6-24)12(25)15-13(26)14(27)18(28-15)23-4-3-11-16(20)21-7-22-17(11)23/h1-5,7,12-15,18,24-27H,6H2,(H2,20,21,22)/t12-,13?,14?,15?,18?/m1/s1
InChIKeyFGPOIUQCWUBPEF-QLFDAEIZSA-N
MW406.83 g/mol
LogP0.51
Rot. Bonds4

About 2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[(R)-[4-chloro-2-(hydroxymethyl)phenyl]-hydroxymethyl]oxolane-3,4-diol

2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[(R)-[4-chloro-2-(hydroxymethyl)phenyl]-hydroxymethyl]oxolane-3,4-diol (PubChem CID 135317014) has the molecular formula C18H19ClN4O5 and a molecular weight of 406.83 g/mol. Its IUPAC name is 2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[(R)-[4-chloro-2-(hydroxymethyl)phenyl]-hydroxymethyl]oxolane-3,4-diol.

Molecular Properties

Compound Name2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[(R)-[4-chloro-2-(hydroxymethyl)phenyl]-hydroxymethyl]oxolane-3,4-diol
PubChem CID135317014
Molecular FormulaC18H19ClN4O5
Molecular Weight406.83 g/mol
Exact Mass406.10
IUPAC Name2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[(R)-[4-chloro-2-(hydroxymethyl)phenyl]-hydroxymethyl]oxolane-3,4-diol
SMILESNc1ncnc2c1ccn2C1OC([C@H](O)c2ccc(Cl)cc2CO)C(O)C1O
InChIInChI=1S/C18H19ClN4O5/c19-9-1-2-10(8(5-9)6-24)12(25)15-13(26)14(27)18(28-15)23-4-3-11-16(20)21-7-22-17(11)23/h1-5,7,12-15,18,24-27H,6H2,(H2,20,21,22)/t12-,13?,14?,15?,18?/m1/s1
InChIKeyFGPOIUQCWUBPEF-QLFDAEIZSA-N
XLogP0.51
TPSA146.88 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.83
LogP ≤ 50.51
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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Related Compounds

(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
(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-[1-(4-chlorophenyl)ethyl]oxolane-3,4-diol;hydrochloride
CID 155169693
(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
(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
(3R)-3-[(2S,3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]-6-chloro-3H-2-benzofuran-1-one
CID 165024101
(3R,4S,5S)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[(1R)-6-chloro-1,3-dihydro-2-benzofuran-1-yl]oxolane-3,4-diol
CID 165062759
(2R,3S,4R,5R)-2-[(3-chloro-4-fluorophenyl)-hydroxymethyl]-5-[4-(hydroxyamino)pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol
CID 135307604
[(3aR,4R,6R,6aR)-4-[4-[bis[(4-methoxyphenyl)methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-[4-chloro-2-(hydroxymethyl)phenyl]methanol
CID 139488485
(2R,3S,4R,5R)-2-[(4-fluoro-3-methylphenyl)-hydroxymethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol
CID 139519011

Frequently Asked Questions

What is the IUPAC name of 2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[(R)-[4-chloro-2-(hydroxymethyl)phenyl]-hydroxymethyl]oxolane-3,4-diol?
The IUPAC name of 2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[(R)-[4-chloro-2-(hydroxymethyl)phenyl]-hydroxymethyl]oxolane-3,4-diol (CID 135317014) is 2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[(R)-[4-chloro-2-(hydroxymethyl)phenyl]-hydroxymethyl]oxolane-3,4-diol.
What is the SMILES notation for 2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[(R)-[4-chloro-2-(hydroxymethyl)phenyl]-hydroxymethyl]oxolane-3,4-diol?
The canonical SMILES for 2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[(R)-[4-chloro-2-(hydroxymethyl)phenyl]-hydroxymethyl]oxolane-3,4-diol is Nc1ncnc2c1ccn2C1OC([C@H](O)c2ccc(Cl)cc2CO)C(O)C1O.
What is the InChIKey of 2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[(R)-[4-chloro-2-(hydroxymethyl)phenyl]-hydroxymethyl]oxolane-3,4-diol?
The InChIKey is FGPOIUQCWUBPEF-QLFDAEIZSA-N. The full InChI is InChI=1S/C18H19ClN4O5/c19-9-1-2-10(8(5-9)6-24)12(25)15-13(26)14(27)18(28-15)23-4-3-11-16(20)21-7-22-17(11)23/h1-5,7,12-15,18,24-27H,6H2,(H2,20,21,22)/t12-,13?,14?,15?,18?/m1/s1.
What are the key properties of 2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[(R)-[4-chloro-2-(hydroxymethyl)phenyl]-hydroxymethyl]oxolane-3,4-diol?
2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[(R)-[4-chloro-2-(hydroxymethyl)phenyl]-hydroxymethyl]oxolane-3,4-diol has a molecular weight of 406.83 g/mol, XLogP of 0.51, 4 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[(R)-[4-chloro-2-(hydroxymethyl)phenyl]-hydroxymethyl]oxolane-3,4-diol is sourced from PubChem (CID 135317014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).