(2R,3R,4S,5S)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[(7R)-2-chloro-5,7-dihydro-4H-thieno[2,3-c]pyran-7-yl]oxolane-3,4-diol

C17H17ClN4O4S — CID 139488556

IUPAC(2R,3R,4S,5S)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[(7R)-2-chloro-5,7-dihydro-4H-thieno[2,3-c]pyran-7-yl]oxolane-3,4-diol
SMILESNc1ncnc2c1ccn2[C@@H]1O[C@H]([C@H]2OCCc3cc(Cl)sc32)[C@@H](O)[C@H]1O
InChIInChI=1S/C17H17ClN4O4S/c18-9-5-7-2-4-25-13(14(7)27-9)12-10(23)11(24)17(26-12)22-3-1-8-15(19)20-6-21-16(8)22/h1,3,5-6,10-13,17,23-24H,2,4H2,(H2,19,20,21)/t10-,11+,12-,13+,17+/m0/s1
InChIKeyOYPQTNGMDHACTQ-PBXXVYOESA-N
MW408.87 g/mol
LogP1.66
Rot. Bonds2

About (2R,3R,4S,5S)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[(7R)-2-chloro-5,7-dihydro-4H-thieno[2,3-c]pyran-7-yl]oxolane-3,4-diol

(2R,3R,4S,5S)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[(7R)-2-chloro-5,7-dihydro-4H-thieno[2,3-c]pyran-7-yl]oxolane-3,4-diol (PubChem CID 139488556) has the molecular formula C17H17ClN4O4S and a molecular weight of 408.87 g/mol. Its IUPAC name is (2R,3R,4S,5S)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[(7R)-2-chloro-5,7-dihydro-4H-thieno[2,3-c]pyran-7-yl]oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4S,5S)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[(7R)-2-chloro-5,7-dihydro-4H-thieno[2,3-c]pyran-7-yl]oxolane-3,4-diol
PubChem CID139488556
Molecular FormulaC17H17ClN4O4S
Molecular Weight408.87 g/mol
Exact Mass408.07
IUPAC Name(2R,3R,4S,5S)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[(7R)-2-chloro-5,7-dihydro-4H-thieno[2,3-c]pyran-7-yl]oxolane-3,4-diol
SMILESNc1ncnc2c1ccn2[C@@H]1O[C@H]([C@H]2OCCc3cc(Cl)sc32)[C@@H](O)[C@H]1O
InChIInChI=1S/C17H17ClN4O4S/c18-9-5-7-2-4-25-13(14(7)27-9)12-10(23)11(24)17(26-12)22-3-1-8-15(19)20-6-21-16(8)22/h1,3,5-6,10-13,17,23-24H,2,4H2,(H2,19,20,21)/t10-,11+,12-,13+,17+/m0/s1
InChIKeyOYPQTNGMDHACTQ-PBXXVYOESA-N
XLogP1.66
TPSA115.65 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.87
LogP ≤ 51.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (2R,3R,4S,5S)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[(7R)-2-chloro-5,7-dihydro-4H-thieno[2,3-c]pyran-7-yl]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-[(7R)-2-chloro-5,7-dihydro-4H-thieno[2,3-c]pyran-7-yl]oxolane-3,4-diol?
The IUPAC name of (2R,3R,4S,5S)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[(7R)-2-chloro-5,7-dihydro-4H-thieno[2,3-c]pyran-7-yl]oxolane-3,4-diol (CID 139488556) is (2R,3R,4S,5S)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[(7R)-2-chloro-5,7-dihydro-4H-thieno[2,3-c]pyran-7-yl]oxolane-3,4-diol.
What is the SMILES notation for (2R,3R,4S,5S)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[(7R)-2-chloro-5,7-dihydro-4H-thieno[2,3-c]pyran-7-yl]oxolane-3,4-diol?
The canonical SMILES for (2R,3R,4S,5S)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[(7R)-2-chloro-5,7-dihydro-4H-thieno[2,3-c]pyran-7-yl]oxolane-3,4-diol is Nc1ncnc2c1ccn2[C@@H]1O[C@H]([C@H]2OCCc3cc(Cl)sc32)[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-[(7R)-2-chloro-5,7-dihydro-4H-thieno[2,3-c]pyran-7-yl]oxolane-3,4-diol?
The InChIKey is OYPQTNGMDHACTQ-PBXXVYOESA-N. The full InChI is InChI=1S/C17H17ClN4O4S/c18-9-5-7-2-4-25-13(14(7)27-9)12-10(23)11(24)17(26-12)22-3-1-8-15(19)20-6-21-16(8)22/h1,3,5-6,10-13,17,23-24H,2,4H2,(H2,19,20,21)/t10-,11+,12-,13+,17+/m0/s1.
What are the key properties of (2R,3R,4S,5S)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[(7R)-2-chloro-5,7-dihydro-4H-thieno[2,3-c]pyran-7-yl]oxolane-3,4-diol?
(2R,3R,4S,5S)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[(7R)-2-chloro-5,7-dihydro-4H-thieno[2,3-c]pyran-7-yl]oxolane-3,4-diol has a molecular weight of 408.87 g/mol, XLogP of 1.66, 2 rotatable bonds, 3 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-[(7R)-2-chloro-5,7-dihydro-4H-thieno[2,3-c]pyran-7-yl]oxolane-3,4-diol is sourced from PubChem (CID 139488556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).