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

C11H11ClIN3O4 — CID 101167340

IUPAC(2S,3R,4S,5R)-2-(4-chloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)oxy-5-methyloxolane-3,4-diol
SMILESC[C@H]1O[C@@H](On2cc(I)c3c(Cl)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C11H11ClIN3O4/c1-4-7(17)8(18)11(19-4)20-16-2-5(13)6-9(12)14-3-15-10(6)16/h2-4,7-8,11,17-18H,1H3/t4-,7-,8-,11+/m1/s1
InChIKeyCIMXJNQXYMAERC-QIDLLAIKSA-N
MW411.58 g/mol
LogP0.58
Rot. Bonds2

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

(2S,3R,4S,5R)-2-(4-chloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)oxy-5-methyloxolane-3,4-diol (PubChem CID 101167340) has the molecular formula C11H11ClIN3O4 and a molecular weight of 411.58 g/mol. Its IUPAC name is (2S,3R,4S,5R)-2-(4-chloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)oxy-5-methyloxolane-3,4-diol.

Molecular Properties

Compound Name(2S,3R,4S,5R)-2-(4-chloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)oxy-5-methyloxolane-3,4-diol
PubChem CID101167340
Molecular FormulaC11H11ClIN3O4
Molecular Weight411.58 g/mol
Exact Mass410.95
IUPAC Name(2S,3R,4S,5R)-2-(4-chloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)oxy-5-methyloxolane-3,4-diol
SMILESC[C@H]1O[C@@H](On2cc(I)c3c(Cl)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C11H11ClIN3O4/c1-4-7(17)8(18)11(19-4)20-16-2-5(13)6-9(12)14-3-15-10(6)16/h2-4,7-8,11,17-18H,1H3/t4-,7-,8-,11+/m1/s1
InChIKeyCIMXJNQXYMAERC-QIDLLAIKSA-N
XLogP0.58
TPSA89.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.58
LogP ≤ 50.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5R)-2-(4-chloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)oxy-5-methyloxolane-3,4-diol?
The IUPAC name of (2S,3R,4S,5R)-2-(4-chloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)oxy-5-methyloxolane-3,4-diol (CID 101167340) is (2S,3R,4S,5R)-2-(4-chloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)oxy-5-methyloxolane-3,4-diol.
What is the SMILES notation for (2S,3R,4S,5R)-2-(4-chloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)oxy-5-methyloxolane-3,4-diol?
The canonical SMILES for (2S,3R,4S,5R)-2-(4-chloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)oxy-5-methyloxolane-3,4-diol is C[C@H]1O[C@@H](On2cc(I)c3c(Cl)ncnc32)[C@H](O)[C@@H]1O.
What is the InChIKey of (2S,3R,4S,5R)-2-(4-chloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)oxy-5-methyloxolane-3,4-diol?
The InChIKey is CIMXJNQXYMAERC-QIDLLAIKSA-N. The full InChI is InChI=1S/C11H11ClIN3O4/c1-4-7(17)8(18)11(19-4)20-16-2-5(13)6-9(12)14-3-15-10(6)16/h2-4,7-8,11,17-18H,1H3/t4-,7-,8-,11+/m1/s1.
What are the key properties of (2S,3R,4S,5R)-2-(4-chloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)oxy-5-methyloxolane-3,4-diol?
(2S,3R,4S,5R)-2-(4-chloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)oxy-5-methyloxolane-3,4-diol has a molecular weight of 411.58 g/mol, XLogP of 0.58, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5R)-2-(4-chloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)oxy-5-methyloxolane-3,4-diol is sourced from PubChem (CID 101167340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).