(2S,3S,4R,5R)-2-[(S)-5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl(hydroxy)methyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol

C18H20N4O4S — CID 162505642

IUPAC(2S,3S,4R,5R)-2-[(S)-5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl(hydroxy)methyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol
SMILESCc1ncnc2c1ccn2[C@@H]1O[C@H]([C@H](O)c2nc3c(s2)CCC3)[C@@H](O)[C@H]1O
InChIInChI=1S/C18H20N4O4S/c1-8-9-5-6-22(16(9)20-7-19-8)18-13(24)12(23)15(26-18)14(25)17-21-10-3-2-4-11(10)27-17/h5-7,12-15,18,23-25H,2-4H2,1H3/t12-,13+,14-,15-,18+/m0/s1
InChIKeyLGXJELYWRWBUQZ-SFUJAXRZSA-N
MW388.45 g/mol
LogP1.04
Rot. Bonds3

About (2S,3S,4R,5R)-2-[(S)-5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl(hydroxy)methyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol

(2S,3S,4R,5R)-2-[(S)-5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl(hydroxy)methyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol (PubChem CID 162505642) has the molecular formula C18H20N4O4S and a molecular weight of 388.45 g/mol. Its IUPAC name is (2S,3S,4R,5R)-2-[(S)-5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl(hydroxy)methyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol.

Molecular Properties

Compound Name(2S,3S,4R,5R)-2-[(S)-5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl(hydroxy)methyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol
PubChem CID162505642
Molecular FormulaC18H20N4O4S
Molecular Weight388.45 g/mol
Exact Mass388.12
IUPAC Name(2S,3S,4R,5R)-2-[(S)-5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl(hydroxy)methyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol
SMILESCc1ncnc2c1ccn2[C@@H]1O[C@H]([C@H](O)c2nc3c(s2)CCC3)[C@@H](O)[C@H]1O
InChIInChI=1S/C18H20N4O4S/c1-8-9-5-6-22(16(9)20-7-19-8)18-13(24)12(23)15(26-18)14(25)17-21-10-3-2-4-11(10)27-17/h5-7,12-15,18,23-25H,2-4H2,1H3/t12-,13+,14-,15-,18+/m0/s1
InChIKeyLGXJELYWRWBUQZ-SFUJAXRZSA-N
XLogP1.04
TPSA113.52 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.45
LogP ≤ 51.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (2S,3S,4R,5R)-2-[(S)-5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl(hydroxy)methyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5R)-2-[(S)-5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl(hydroxy)methyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol?
The IUPAC name of (2S,3S,4R,5R)-2-[(S)-5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl(hydroxy)methyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol (CID 162505642) is (2S,3S,4R,5R)-2-[(S)-5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl(hydroxy)methyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol.
What is the SMILES notation for (2S,3S,4R,5R)-2-[(S)-5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl(hydroxy)methyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol?
The canonical SMILES for (2S,3S,4R,5R)-2-[(S)-5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl(hydroxy)methyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol is Cc1ncnc2c1ccn2[C@@H]1O[C@H]([C@H](O)c2nc3c(s2)CCC3)[C@@H](O)[C@H]1O.
What is the InChIKey of (2S,3S,4R,5R)-2-[(S)-5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl(hydroxy)methyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol?
The InChIKey is LGXJELYWRWBUQZ-SFUJAXRZSA-N. The full InChI is InChI=1S/C18H20N4O4S/c1-8-9-5-6-22(16(9)20-7-19-8)18-13(24)12(23)15(26-18)14(25)17-21-10-3-2-4-11(10)27-17/h5-7,12-15,18,23-25H,2-4H2,1H3/t12-,13+,14-,15-,18+/m0/s1.
What are the key properties of (2S,3S,4R,5R)-2-[(S)-5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl(hydroxy)methyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol?
(2S,3S,4R,5R)-2-[(S)-5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl(hydroxy)methyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol has a molecular weight of 388.45 g/mol, XLogP of 1.04, 3 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R,5R)-2-[(S)-5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl(hydroxy)methyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol is sourced from PubChem (CID 162505642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).