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

C17H17ClN4O4 — CID 122497020

IUPAC(2R,3R,4S,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[(R)-(4-chlorophenyl)-hydroxymethyl]oxolane-3,4-diol
SMILESNc1ncnc2c1ccn2[C@@H]1O[C@H]([C@H](O)c2ccc(Cl)cc2)[C@@H](O)[C@H]1O
InChIInChI=1S/C17H17ClN4O4/c18-9-3-1-8(2-4-9)11(23)14-12(24)13(25)17(26-14)22-6-5-10-15(19)20-7-21-16(10)22/h1-7,11-14,17,23-25H,(H2,19,20,21)/t11-,12+,13-,14-,17-/m1/s1
InChIKeyITEKIFMGFZAFPM-QFRSUPTLSA-N
MW376.80 g/mol
LogP1.02
Rot. Bonds3

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

(2R,3R,4S,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[(R)-(4-chlorophenyl)-hydroxymethyl]oxolane-3,4-diol (PubChem CID 122497020) has the molecular formula C17H17ClN4O4 and a molecular weight of 376.80 g/mol. Its IUPAC name is (2R,3R,4S,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[(R)-(4-chlorophenyl)-hydroxymethyl]oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4S,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[(R)-(4-chlorophenyl)-hydroxymethyl]oxolane-3,4-diol
PubChem CID122497020
Molecular FormulaC17H17ClN4O4
Molecular Weight376.80 g/mol
Exact Mass376.09
IUPAC Name(2R,3R,4S,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[(R)-(4-chlorophenyl)-hydroxymethyl]oxolane-3,4-diol
SMILESNc1ncnc2c1ccn2[C@@H]1O[C@H]([C@H](O)c2ccc(Cl)cc2)[C@@H](O)[C@H]1O
InChIInChI=1S/C17H17ClN4O4/c18-9-3-1-8(2-4-9)11(23)14-12(24)13(25)17(26-14)22-6-5-10-15(19)20-7-21-16(10)22/h1-7,11-14,17,23-25H,(H2,19,20,21)/t11-,12+,13-,14-,17-/m1/s1
InChIKeyITEKIFMGFZAFPM-QFRSUPTLSA-N
XLogP1.02
TPSA126.65 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.80
LogP ≤ 51.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[(R)-(4-chlorophenyl)-hydroxymethyl]oxolane-3,4-diol?
The IUPAC name of (2R,3R,4S,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[(R)-(4-chlorophenyl)-hydroxymethyl]oxolane-3,4-diol (CID 122497020) is (2R,3R,4S,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[(R)-(4-chlorophenyl)-hydroxymethyl]oxolane-3,4-diol.
What is the SMILES notation for (2R,3R,4S,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[(R)-(4-chlorophenyl)-hydroxymethyl]oxolane-3,4-diol?
The canonical SMILES for (2R,3R,4S,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[(R)-(4-chlorophenyl)-hydroxymethyl]oxolane-3,4-diol is Nc1ncnc2c1ccn2[C@@H]1O[C@H]([C@H](O)c2ccc(Cl)cc2)[C@@H](O)[C@H]1O.
What is the InChIKey of (2R,3R,4S,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[(R)-(4-chlorophenyl)-hydroxymethyl]oxolane-3,4-diol?
The InChIKey is ITEKIFMGFZAFPM-QFRSUPTLSA-N. The full InChI is InChI=1S/C17H17ClN4O4/c18-9-3-1-8(2-4-9)11(23)14-12(24)13(25)17(26-14)22-6-5-10-15(19)20-7-21-16(10)22/h1-7,11-14,17,23-25H,(H2,19,20,21)/t11-,12+,13-,14-,17-/m1/s1.
What are the key properties of (2R,3R,4S,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[(R)-(4-chlorophenyl)-hydroxymethyl]oxolane-3,4-diol?
(2R,3R,4S,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[(R)-(4-chlorophenyl)-hydroxymethyl]oxolane-3,4-diol has a molecular weight of 376.80 g/mol, XLogP of 1.02, 3 rotatable bonds, 4 hydrogen bond donors, and 8 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-[(R)-(4-chlorophenyl)-hydroxymethyl]oxolane-3,4-diol is sourced from PubChem (CID 122497020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).