(2R,3R,4R,5R)-2-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-3-ethyl-5-(hydroxymethyl)oxolane-3,4-diol

C13H16ClN3O4 — CID 86586078

IUPAC(2R,3R,4R,5R)-2-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-3-ethyl-5-(hydroxymethyl)oxolane-3,4-diol
SMILESCC[C@@]1(O)[C@H](O)[C@@H](CO)O[C@H]1n1ccc2c(Cl)ncnc21
InChIInChI=1S/C13H16ClN3O4/c1-2-13(20)9(19)8(5-18)21-12(13)17-4-3-7-10(14)15-6-16-11(7)17/h3-4,6,8-9,12,18-20H,2,5H2,1H3/t8-,9-,12-,13-/m1/s1
InChIKeySJSDKQDDUUDLID-NRMKKVEVSA-N
MW313.74 g/mol
LogP0.48
Rot. Bonds3

About (2R,3R,4R,5R)-2-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-3-ethyl-5-(hydroxymethyl)oxolane-3,4-diol

(2R,3R,4R,5R)-2-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-3-ethyl-5-(hydroxymethyl)oxolane-3,4-diol (PubChem CID 86586078) has the molecular formula C13H16ClN3O4 and a molecular weight of 313.74 g/mol. Its IUPAC name is (2R,3R,4R,5R)-2-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-3-ethyl-5-(hydroxymethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4R,5R)-2-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-3-ethyl-5-(hydroxymethyl)oxolane-3,4-diol
PubChem CID86586078
Molecular FormulaC13H16ClN3O4
Molecular Weight313.74 g/mol
Exact Mass313.08
IUPAC Name(2R,3R,4R,5R)-2-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-3-ethyl-5-(hydroxymethyl)oxolane-3,4-diol
SMILESCC[C@@]1(O)[C@H](O)[C@@H](CO)O[C@H]1n1ccc2c(Cl)ncnc21
InChIInChI=1S/C13H16ClN3O4/c1-2-13(20)9(19)8(5-18)21-12(13)17-4-3-7-10(14)15-6-16-11(7)17/h3-4,6,8-9,12,18-20H,2,5H2,1H3/t8-,9-,12-,13-/m1/s1
InChIKeySJSDKQDDUUDLID-NRMKKVEVSA-N
XLogP0.48
TPSA100.63 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.74
LogP ≤ 50.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

2-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)-3-prop-2-ynyloxolane-3,4-diol
CID 75058939
(3R,4R,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-(2-deuterioethyl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 141056181
(2R,3R,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,5-bis(hydroxymethyl)oxolane-3,4-diol
CID 59795692
(2S,3S,4R,5R)-2-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 93481352
(2R,3S,4R,5R)-2-[4-(hydroxyamino)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
CID 160652239
2-[4-(hydroxyamino)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
CID 72562976
(2R,4S,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-chloro-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
CID 126550319
(2R,3R,4R,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)-3-phenyloxolane-3,4-diol
CID 44628663
(2R,3R,4S,5R)-2-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)thiolane-3,4-diol
CID 146347432
(2R,3S,4R,6S,7R)-7-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-6-fluoro-2-(hydroxymethyl)oxepane-3,4-diol
CID 89372077
[5-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-3-methyloxolan-2-yl]methanol;propane-2,2-diol
CID 142528248
(4R,5R)-5-[4-(ethoxyamino)pyrrolo[2,3-d]pyrimidin-7-yl]-2-(hydroxymethyl)-4-methoxy-4-methyloxolan-3-ol
CID 89263098

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5R)-2-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-3-ethyl-5-(hydroxymethyl)oxolane-3,4-diol?
The IUPAC name of (2R,3R,4R,5R)-2-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-3-ethyl-5-(hydroxymethyl)oxolane-3,4-diol (CID 86586078) is (2R,3R,4R,5R)-2-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-3-ethyl-5-(hydroxymethyl)oxolane-3,4-diol.
What is the SMILES notation for (2R,3R,4R,5R)-2-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-3-ethyl-5-(hydroxymethyl)oxolane-3,4-diol?
The canonical SMILES for (2R,3R,4R,5R)-2-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-3-ethyl-5-(hydroxymethyl)oxolane-3,4-diol is CC[C@@]1(O)[C@H](O)[C@@H](CO)O[C@H]1n1ccc2c(Cl)ncnc21.
What is the InChIKey of (2R,3R,4R,5R)-2-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-3-ethyl-5-(hydroxymethyl)oxolane-3,4-diol?
The InChIKey is SJSDKQDDUUDLID-NRMKKVEVSA-N. The full InChI is InChI=1S/C13H16ClN3O4/c1-2-13(20)9(19)8(5-18)21-12(13)17-4-3-7-10(14)15-6-16-11(7)17/h3-4,6,8-9,12,18-20H,2,5H2,1H3/t8-,9-,12-,13-/m1/s1.
What are the key properties of (2R,3R,4R,5R)-2-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-3-ethyl-5-(hydroxymethyl)oxolane-3,4-diol?
(2R,3R,4R,5R)-2-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-3-ethyl-5-(hydroxymethyl)oxolane-3,4-diol has a molecular weight of 313.74 g/mol, XLogP of 0.48, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5R)-2-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-3-ethyl-5-(hydroxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 86586078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).