(2R,4S,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-chloro-4-fluoro-2-(hydroxymethyl)oxolan-3-ol

C11H12ClFN4O3 — CID 126550319

IUPAC(2R,4S,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-chloro-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
SMILESNc1ncnc2c1ccn2[C@@H]1O[C@H](CO)C(O)[C@]1(F)Cl
InChIInChI=1S/C11H12ClFN4O3/c12-11(13)7(19)6(3-18)20-10(11)17-2-1-5-8(14)15-4-16-9(5)17/h1-2,4,6-7,10,18-19H,3H2,(H2,14,15,16)/t6-,7?,10-,11-/m1/s1
InChIKeySEGDRPNNVFYNEC-ZMCKKRFWSA-N
MW302.69 g/mol
LogP0.17
Rot. Bonds2

About (2R,4S,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-chloro-4-fluoro-2-(hydroxymethyl)oxolan-3-ol

(2R,4S,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-chloro-4-fluoro-2-(hydroxymethyl)oxolan-3-ol (PubChem CID 126550319) has the molecular formula C11H12ClFN4O3 and a molecular weight of 302.69 g/mol. Its IUPAC name is (2R,4S,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-chloro-4-fluoro-2-(hydroxymethyl)oxolan-3-ol.

Molecular Properties

Compound Name(2R,4S,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-chloro-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
PubChem CID126550319
Molecular FormulaC11H12ClFN4O3
Molecular Weight302.69 g/mol
Exact Mass302.06
IUPAC Name(2R,4S,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-chloro-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
SMILESNc1ncnc2c1ccn2[C@@H]1O[C@H](CO)C(O)[C@]1(F)Cl
InChIInChI=1S/C11H12ClFN4O3/c12-11(13)7(19)6(3-18)20-10(11)17-2-1-5-8(14)15-4-16-9(5)17/h1-2,4,6-7,10,18-19H,3H2,(H2,14,15,16)/t6-,7?,10-,11-/m1/s1
InChIKeySEGDRPNNVFYNEC-ZMCKKRFWSA-N
XLogP0.17
TPSA106.42 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.69
LogP ≤ 50.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

(2R,3R,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,5-bis(hydroxymethyl)oxolane-3,4-diol
CID 59795692
(2R,3R,4R,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)-3-phenyloxolane-3,4-diol
CID 44628663
(3R,4R,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-(2-deuterioethyl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 141056181
[5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4,4-trimethyloxolan-2-yl]methanol
CID 123507799
(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,3R,5S)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 129361405
(2S,3R,5S)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 6479816
(3aR,4R,6R,6aR)-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-6-(hydroxymethyl)-3a-methyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-2-one
CID 11515042
(2R,3S,4S,5R,6S,7R)-7-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-6-fluoro-2-(hydroxymethyl)oxepane-3,4,5-triol
CID 58940152
2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-cyclopropyl-5-(2-hydroxyethyl)oxolane-3,4-diol
CID 91602045
(2R,3R,4R,5R)-2-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-3-ethyl-5-(hydroxymethyl)oxolane-3,4-diol
CID 86586078
[2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] 2-hydroxybenzoate
CID 87496517

Frequently Asked Questions

What is the IUPAC name of (2R,4S,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-chloro-4-fluoro-2-(hydroxymethyl)oxolan-3-ol?
The IUPAC name of (2R,4S,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-chloro-4-fluoro-2-(hydroxymethyl)oxolan-3-ol (CID 126550319) is (2R,4S,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-chloro-4-fluoro-2-(hydroxymethyl)oxolan-3-ol.
What is the SMILES notation for (2R,4S,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-chloro-4-fluoro-2-(hydroxymethyl)oxolan-3-ol?
The canonical SMILES for (2R,4S,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-chloro-4-fluoro-2-(hydroxymethyl)oxolan-3-ol is Nc1ncnc2c1ccn2[C@@H]1O[C@H](CO)C(O)[C@]1(F)Cl.
What is the InChIKey of (2R,4S,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-chloro-4-fluoro-2-(hydroxymethyl)oxolan-3-ol?
The InChIKey is SEGDRPNNVFYNEC-ZMCKKRFWSA-N. The full InChI is InChI=1S/C11H12ClFN4O3/c12-11(13)7(19)6(3-18)20-10(11)17-2-1-5-8(14)15-4-16-9(5)17/h1-2,4,6-7,10,18-19H,3H2,(H2,14,15,16)/t6-,7?,10-,11-/m1/s1.
What are the key properties of (2R,4S,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-chloro-4-fluoro-2-(hydroxymethyl)oxolan-3-ol?
(2R,4S,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-chloro-4-fluoro-2-(hydroxymethyl)oxolan-3-ol has a molecular weight of 302.69 g/mol, XLogP of 0.17, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-chloro-4-fluoro-2-(hydroxymethyl)oxolan-3-ol is sourced from PubChem (CID 126550319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).