(2R,3S,4R,5S)-2-(4-chloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-5-(chloromethyl)oxolane-3,4-diol

C11H10Cl2IN3O3 — CID 57063340

IUPAC(2R,3S,4R,5S)-2-(4-chloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-5-(chloromethyl)oxolane-3,4-diol
SMILESO[C@@H]1[C@H](O)[C@H](n2cc(I)c3c(Cl)ncnc32)O[C@@H]1CCl
InChIInChI=1S/C11H10Cl2IN3O3/c12-1-5-7(18)8(19)11(20-5)17-2-4(14)6-9(13)15-3-16-10(6)17/h2-3,5,7-8,11,18-19H,1H2/t5-,7+,8+,11-/m1/s1
InChIKeyIMYHUNLPLUPLEG-LEIICMHDSA-N
MW430.03 g/mol
LogP1.55
Rot. Bonds2

About (2R,3S,4R,5S)-2-(4-chloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-5-(chloromethyl)oxolane-3,4-diol

(2R,3S,4R,5S)-2-(4-chloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-5-(chloromethyl)oxolane-3,4-diol (PubChem CID 57063340) has the molecular formula C11H10Cl2IN3O3 and a molecular weight of 430.03 g/mol. Its IUPAC name is (2R,3S,4R,5S)-2-(4-chloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-5-(chloromethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3S,4R,5S)-2-(4-chloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-5-(chloromethyl)oxolane-3,4-diol
PubChem CID57063340
Molecular FormulaC11H10Cl2IN3O3
Molecular Weight430.03 g/mol
Exact Mass428.91
IUPAC Name(2R,3S,4R,5S)-2-(4-chloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-5-(chloromethyl)oxolane-3,4-diol
SMILESO[C@@H]1[C@H](O)[C@H](n2cc(I)c3c(Cl)ncnc32)O[C@@H]1CCl
InChIInChI=1S/C11H10Cl2IN3O3/c12-1-5-7(18)8(19)11(20-5)17-2-4(14)6-9(13)15-3-16-10(6)17/h2-3,5,7-8,11,18-19H,1H2/t5-,7+,8+,11-/m1/s1
InChIKeyIMYHUNLPLUPLEG-LEIICMHDSA-N
XLogP1.55
TPSA80.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.03
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S,3S,4R,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(4-chloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol
CID 11734107
(2R)-2-(4-chloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-3-ol
CID 166767357
(3R,4S)-2-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 89227848
(2S,3R,4S,5R)-2-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-5-(aminomethyl)oxolane-3,4-diol
CID 53252934
(2R,3R,4S,5S)-2-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-5-(aminomethyl)oxolane-3,4-diol
CID 10949191
(2R,5R,6S)-2-(4-chloro-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)-7-(hydroxymethyl)oxepane-3,4,5,6-tetrol
CID 89335816
4-chloro-7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidine-5-carbonitrile
CID 21140106
(2R,3R,4S,5R)-2-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-5-(azidomethyl)oxolane-3,4-diol
CID 10835751
(2R,3R,4R,5R)-5-(4-chloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol
CID 87739575
(2R,3S,4R,5R)-2-(aminomethyl)-5-(5-iodopyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol
CID 11740220
(3R,4S,5S)-2-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)-5-(chloromethyl)oxolane-3,4-diol
CID 46876059
[(2R,3R,4R)-5-(4-chloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-3-(2-deuterioacetyl)oxy-4-methoxyoxolan-2-yl]methyl 2-deuterioacetate
CID 141246335

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5S)-2-(4-chloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-5-(chloromethyl)oxolane-3,4-diol?
The IUPAC name of (2R,3S,4R,5S)-2-(4-chloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-5-(chloromethyl)oxolane-3,4-diol (CID 57063340) is (2R,3S,4R,5S)-2-(4-chloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-5-(chloromethyl)oxolane-3,4-diol.
What is the SMILES notation for (2R,3S,4R,5S)-2-(4-chloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-5-(chloromethyl)oxolane-3,4-diol?
The canonical SMILES for (2R,3S,4R,5S)-2-(4-chloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-5-(chloromethyl)oxolane-3,4-diol is O[C@@H]1[C@H](O)[C@H](n2cc(I)c3c(Cl)ncnc32)O[C@@H]1CCl.
What is the InChIKey of (2R,3S,4R,5S)-2-(4-chloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-5-(chloromethyl)oxolane-3,4-diol?
The InChIKey is IMYHUNLPLUPLEG-LEIICMHDSA-N. The full InChI is InChI=1S/C11H10Cl2IN3O3/c12-1-5-7(18)8(19)11(20-5)17-2-4(14)6-9(13)15-3-16-10(6)17/h2-3,5,7-8,11,18-19H,1H2/t5-,7+,8+,11-/m1/s1.
What are the key properties of (2R,3S,4R,5S)-2-(4-chloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-5-(chloromethyl)oxolane-3,4-diol?
(2R,3S,4R,5S)-2-(4-chloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-5-(chloromethyl)oxolane-3,4-diol has a molecular weight of 430.03 g/mol, XLogP of 1.55, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5S)-2-(4-chloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-5-(chloromethyl)oxolane-3,4-diol is sourced from PubChem (CID 57063340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).