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

C18H17ClN4O4 — CID 139488414

IUPAC(2R,3R,4S,5S)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[(1R)-5-chloro-1,3-dihydro-2-benzofuran-1-yl]oxolane-3,4-diol
SMILESNc1ncnc2c1ccn2[C@@H]1O[C@H]([C@@H]2OCc3cc(Cl)ccc32)[C@@H](O)[C@H]1O
InChIInChI=1S/C18H17ClN4O4/c19-9-1-2-10-8(5-9)6-26-14(10)15-12(24)13(25)18(27-15)23-4-3-11-16(20)21-7-22-17(11)23/h1-5,7,12-15,18,24-25H,6H2,(H2,20,21,22)/t12-,13+,14+,15-,18+/m0/s1
InChIKeyBQXHUBIROWQFCN-CIBFVHANSA-N
MW388.81 g/mol
LogP1.56
Rot. Bonds2

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

(2R,3R,4S,5S)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[(1R)-5-chloro-1,3-dihydro-2-benzofuran-1-yl]oxolane-3,4-diol (PubChem CID 139488414) has the molecular formula C18H17ClN4O4 and a molecular weight of 388.81 g/mol. Its IUPAC name is (2R,3R,4S,5S)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[(1R)-5-chloro-1,3-dihydro-2-benzofuran-1-yl]oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4S,5S)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[(1R)-5-chloro-1,3-dihydro-2-benzofuran-1-yl]oxolane-3,4-diol
PubChem CID139488414
Molecular FormulaC18H17ClN4O4
Molecular Weight388.81 g/mol
Exact Mass388.09
IUPAC Name(2R,3R,4S,5S)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[(1R)-5-chloro-1,3-dihydro-2-benzofuran-1-yl]oxolane-3,4-diol
SMILESNc1ncnc2c1ccn2[C@@H]1O[C@H]([C@@H]2OCc3cc(Cl)ccc32)[C@@H](O)[C@H]1O
InChIInChI=1S/C18H17ClN4O4/c19-9-1-2-10-8(5-9)6-26-14(10)15-12(24)13(25)18(27-15)23-4-3-11-16(20)21-7-22-17(11)23/h1-5,7,12-15,18,24-25H,6H2,(H2,20,21,22)/t12-,13+,14+,15-,18+/m0/s1
InChIKeyBQXHUBIROWQFCN-CIBFVHANSA-N
XLogP1.56
TPSA115.65 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.81
LogP ≤ 51.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (2R,3R,4S,5S)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[(1R)-5-chloro-1,3-dihydro-2-benzofuran-1-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-[(1R)-5-chloro-1,3-dihydro-2-benzofuran-1-yl]oxolane-3,4-diol?
The IUPAC name of (2R,3R,4S,5S)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[(1R)-5-chloro-1,3-dihydro-2-benzofuran-1-yl]oxolane-3,4-diol (CID 139488414) is (2R,3R,4S,5S)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[(1R)-5-chloro-1,3-dihydro-2-benzofuran-1-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-[(1R)-5-chloro-1,3-dihydro-2-benzofuran-1-yl]oxolane-3,4-diol?
The canonical SMILES for (2R,3R,4S,5S)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[(1R)-5-chloro-1,3-dihydro-2-benzofuran-1-yl]oxolane-3,4-diol is Nc1ncnc2c1ccn2[C@@H]1O[C@H]([C@@H]2OCc3cc(Cl)ccc32)[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-[(1R)-5-chloro-1,3-dihydro-2-benzofuran-1-yl]oxolane-3,4-diol?
The InChIKey is BQXHUBIROWQFCN-CIBFVHANSA-N. The full InChI is InChI=1S/C18H17ClN4O4/c19-9-1-2-10-8(5-9)6-26-14(10)15-12(24)13(25)18(27-15)23-4-3-11-16(20)21-7-22-17(11)23/h1-5,7,12-15,18,24-25H,6H2,(H2,20,21,22)/t12-,13+,14+,15-,18+/m0/s1.
What are the key properties of (2R,3R,4S,5S)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[(1R)-5-chloro-1,3-dihydro-2-benzofuran-1-yl]oxolane-3,4-diol?
(2R,3R,4S,5S)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[(1R)-5-chloro-1,3-dihydro-2-benzofuran-1-yl]oxolane-3,4-diol has a molecular weight of 388.81 g/mol, XLogP of 1.56, 2 rotatable bonds, 3 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-[(1R)-5-chloro-1,3-dihydro-2-benzofuran-1-yl]oxolane-3,4-diol is sourced from PubChem (CID 139488414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).