(2R,3R,4S,5S)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[(1S)-1-(4-chloro-3-fluorophenyl)-1-hydroxyethyl]oxolane-3,4-diol

C18H18ClFN4O4 — CID 122482742

IUPAC(2R,3R,4S,5S)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[(1S)-1-(4-chloro-3-fluorophenyl)-1-hydroxyethyl]oxolane-3,4-diol
SMILESC[C@](O)(c1ccc(Cl)c(F)c1)[C@H]1O[C@@H](n2ccc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C18H18ClFN4O4/c1-18(27,8-2-3-10(19)11(20)6-8)14-12(25)13(26)17(28-14)24-5-4-9-15(21)22-7-23-16(9)24/h2-7,12-14,17,25-27H,1H3,(H2,21,22,23)/t12-,13+,14-,17+,18-/m0/s1
InChIKeyCNXUOUWMMYLCGP-ASJPCPMZSA-N
MW408.82 g/mol
LogP1.33
Rot. Bonds3

About (2R,3R,4S,5S)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[(1S)-1-(4-chloro-3-fluorophenyl)-1-hydroxyethyl]oxolane-3,4-diol

(2R,3R,4S,5S)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[(1S)-1-(4-chloro-3-fluorophenyl)-1-hydroxyethyl]oxolane-3,4-diol (PubChem CID 122482742) has the molecular formula C18H18ClFN4O4 and a molecular weight of 408.82 g/mol. Its IUPAC name is (2R,3R,4S,5S)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[(1S)-1-(4-chloro-3-fluorophenyl)-1-hydroxyethyl]oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4S,5S)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[(1S)-1-(4-chloro-3-fluorophenyl)-1-hydroxyethyl]oxolane-3,4-diol
PubChem CID122482742
Molecular FormulaC18H18ClFN4O4
Molecular Weight408.82 g/mol
Exact Mass408.10
IUPAC Name(2R,3R,4S,5S)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[(1S)-1-(4-chloro-3-fluorophenyl)-1-hydroxyethyl]oxolane-3,4-diol
SMILESC[C@](O)(c1ccc(Cl)c(F)c1)[C@H]1O[C@@H](n2ccc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C18H18ClFN4O4/c1-18(27,8-2-3-10(19)11(20)6-8)14-12(25)13(26)17(28-14)24-5-4-9-15(21)22-7-23-16(9)24/h2-7,12-14,17,25-27H,1H3,(H2,21,22,23)/t12-,13+,14-,17+,18-/m0/s1
InChIKeyCNXUOUWMMYLCGP-ASJPCPMZSA-N
XLogP1.33
TPSA126.65 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.82
LogP ≤ 51.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (2R,3R,4S,5S)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[(1S)-1-(4-chloro-3-fluorophenyl)-1-hydroxyethyl]oxolane-3,4-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5S)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[(1S)-1-(4-chloro-3-fluorophenyl)-1-hydroxyethyl]oxolane-3,4-diol?
The IUPAC name of (2R,3R,4S,5S)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[(1S)-1-(4-chloro-3-fluorophenyl)-1-hydroxyethyl]oxolane-3,4-diol (CID 122482742) is (2R,3R,4S,5S)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[(1S)-1-(4-chloro-3-fluorophenyl)-1-hydroxyethyl]oxolane-3,4-diol.
What is the SMILES notation for (2R,3R,4S,5S)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[(1S)-1-(4-chloro-3-fluorophenyl)-1-hydroxyethyl]oxolane-3,4-diol?
The canonical SMILES for (2R,3R,4S,5S)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[(1S)-1-(4-chloro-3-fluorophenyl)-1-hydroxyethyl]oxolane-3,4-diol is C[C@](O)(c1ccc(Cl)c(F)c1)[C@H]1O[C@@H](n2ccc3c(N)ncnc32)[C@H](O)[C@@H]1O.
What is the InChIKey of (2R,3R,4S,5S)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[(1S)-1-(4-chloro-3-fluorophenyl)-1-hydroxyethyl]oxolane-3,4-diol?
The InChIKey is CNXUOUWMMYLCGP-ASJPCPMZSA-N. The full InChI is InChI=1S/C18H18ClFN4O4/c1-18(27,8-2-3-10(19)11(20)6-8)14-12(25)13(26)17(28-14)24-5-4-9-15(21)22-7-23-16(9)24/h2-7,12-14,17,25-27H,1H3,(H2,21,22,23)/t12-,13+,14-,17+,18-/m0/s1.
What are the key properties of (2R,3R,4S,5S)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[(1S)-1-(4-chloro-3-fluorophenyl)-1-hydroxyethyl]oxolane-3,4-diol?
(2R,3R,4S,5S)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[(1S)-1-(4-chloro-3-fluorophenyl)-1-hydroxyethyl]oxolane-3,4-diol has a molecular weight of 408.82 g/mol, XLogP of 1.33, 3 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5S)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[(1S)-1-(4-chloro-3-fluorophenyl)-1-hydroxyethyl]oxolane-3,4-diol is sourced from PubChem (CID 122482742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).