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

C16H17ClN4O4S — CID 154029246

IUPAC(2R,3R,4S,5S)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[(1S)-1-(5-chlorothiophen-2-yl)-1-hydroxyethyl]oxolane-3,4-diol
SMILESC[C@@](O)(c1ccc(Cl)s1)[C@H]1O[C@@H](n2ccc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C16H17ClN4O4S/c1-16(24,8-2-3-9(17)26-8)12-10(22)11(23)15(25-12)21-5-4-7-13(18)19-6-20-14(7)21/h2-6,10-12,15,22-24H,1H3,(H2,18,19,20)/t10-,11+,12-,15+,16+/m0/s1
InChIKeyBEWFVLYVAWLKQZ-SCYJSFNGSA-N
MW396.86 g/mol
LogP1.26
Rot. Bonds3

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

(2R,3R,4S,5S)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[(1S)-1-(5-chlorothiophen-2-yl)-1-hydroxyethyl]oxolane-3,4-diol (PubChem CID 154029246) has the molecular formula C16H17ClN4O4S and a molecular weight of 396.86 g/mol. Its IUPAC name is (2R,3R,4S,5S)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[(1S)-1-(5-chlorothiophen-2-yl)-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-(5-chlorothiophen-2-yl)-1-hydroxyethyl]oxolane-3,4-diol
PubChem CID154029246
Molecular FormulaC16H17ClN4O4S
Molecular Weight396.86 g/mol
Exact Mass396.07
IUPAC Name(2R,3R,4S,5S)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[(1S)-1-(5-chlorothiophen-2-yl)-1-hydroxyethyl]oxolane-3,4-diol
SMILESC[C@@](O)(c1ccc(Cl)s1)[C@H]1O[C@@H](n2ccc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C16H17ClN4O4S/c1-16(24,8-2-3-9(17)26-8)12-10(22)11(23)15(25-12)21-5-4-7-13(18)19-6-20-14(7)21/h2-6,10-12,15,22-24H,1H3,(H2,18,19,20)/t10-,11+,12-,15+,16+/m0/s1
InChIKeyBEWFVLYVAWLKQZ-SCYJSFNGSA-N
XLogP1.26
TPSA126.65 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.86
LogP ≤ 51.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze (2R,3R,4S,5S)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[(1S)-1-(5-chlorothiophen-2-yl)-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-(5-chlorothiophen-2-yl)-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-(5-chlorothiophen-2-yl)-1-hydroxyethyl]oxolane-3,4-diol (CID 154029246) is (2R,3R,4S,5S)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[(1S)-1-(5-chlorothiophen-2-yl)-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-(5-chlorothiophen-2-yl)-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-(5-chlorothiophen-2-yl)-1-hydroxyethyl]oxolane-3,4-diol is C[C@@](O)(c1ccc(Cl)s1)[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-(5-chlorothiophen-2-yl)-1-hydroxyethyl]oxolane-3,4-diol?
The InChIKey is BEWFVLYVAWLKQZ-SCYJSFNGSA-N. The full InChI is InChI=1S/C16H17ClN4O4S/c1-16(24,8-2-3-9(17)26-8)12-10(22)11(23)15(25-12)21-5-4-7-13(18)19-6-20-14(7)21/h2-6,10-12,15,22-24H,1H3,(H2,18,19,20)/t10-,11+,12-,15+,16+/m0/s1.
What are the key properties of (2R,3R,4S,5S)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[(1S)-1-(5-chlorothiophen-2-yl)-1-hydroxyethyl]oxolane-3,4-diol?
(2R,3R,4S,5S)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[(1S)-1-(5-chlorothiophen-2-yl)-1-hydroxyethyl]oxolane-3,4-diol has a molecular weight of 396.86 g/mol, XLogP of 1.26, 3 rotatable bonds, 4 hydrogen bond donors, and 9 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-(5-chlorothiophen-2-yl)-1-hydroxyethyl]oxolane-3,4-diol is sourced from PubChem (CID 154029246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).