(3S,3aR,6R,6aR)-3-[2-[2-(benzylamino)pyrimidin-5-yl]imidazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol

C20H21N5O3 — CID 165417753

IUPAC(3S,3aR,6R,6aR)-3-[2-[2-(benzylamino)pyrimidin-5-yl]imidazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol
SMILESO[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2n1ccnc1-c1cnc(NCc2ccccc2)nc1
InChIInChI=1S/C20H21N5O3/c26-16-12-28-17-15(11-27-18(16)17)25-7-6-21-19(25)14-9-23-20(24-10-14)22-8-13-4-2-1-3-5-13/h1-7,9-10,15-18,26H,8,11-12H2,(H,22,23,24)/t15-,16+,17+,18+/m0/s1
InChIKeyDBQMVUXXCLFXPD-BSDSXHPESA-N
MW379.42 g/mol
LogP1.65
Rot. Bonds5

About (3S,3aR,6R,6aR)-3-[2-[2-(benzylamino)pyrimidin-5-yl]imidazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol

(3S,3aR,6R,6aR)-3-[2-[2-(benzylamino)pyrimidin-5-yl]imidazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol (PubChem CID 165417753) has the molecular formula C20H21N5O3 and a molecular weight of 379.42 g/mol. Its IUPAC name is (3S,3aR,6R,6aR)-3-[2-[2-(benzylamino)pyrimidin-5-yl]imidazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol.

Molecular Properties

Compound Name(3S,3aR,6R,6aR)-3-[2-[2-(benzylamino)pyrimidin-5-yl]imidazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol
PubChem CID165417753
Molecular FormulaC20H21N5O3
Molecular Weight379.42 g/mol
Exact Mass379.16
IUPAC Name(3S,3aR,6R,6aR)-3-[2-[2-(benzylamino)pyrimidin-5-yl]imidazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol
SMILESO[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2n1ccnc1-c1cnc(NCc2ccccc2)nc1
InChIInChI=1S/C20H21N5O3/c26-16-12-28-17-15(11-27-18(16)17)25-7-6-21-19(25)14-9-23-20(24-10-14)22-8-13-4-2-1-3-5-13/h1-7,9-10,15-18,26H,8,11-12H2,(H,22,23,24)/t15-,16+,17+,18+/m0/s1
InChIKeyDBQMVUXXCLFXPD-BSDSXHPESA-N
XLogP1.65
TPSA94.32 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (3S,3aR,6R,6aR)-3-[2-[2-(benzylamino)pyrimidin-5-yl]imidazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,3aR,6R,6aR)-3-[2-[2-(benzylamino)pyrimidin-5-yl]imidazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol?
The IUPAC name of (3S,3aR,6R,6aR)-3-[2-[2-(benzylamino)pyrimidin-5-yl]imidazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol (CID 165417753) is (3S,3aR,6R,6aR)-3-[2-[2-(benzylamino)pyrimidin-5-yl]imidazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol.
What is the SMILES notation for (3S,3aR,6R,6aR)-3-[2-[2-(benzylamino)pyrimidin-5-yl]imidazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol?
The canonical SMILES for (3S,3aR,6R,6aR)-3-[2-[2-(benzylamino)pyrimidin-5-yl]imidazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol is O[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2n1ccnc1-c1cnc(NCc2ccccc2)nc1.
What is the InChIKey of (3S,3aR,6R,6aR)-3-[2-[2-(benzylamino)pyrimidin-5-yl]imidazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol?
The InChIKey is DBQMVUXXCLFXPD-BSDSXHPESA-N. The full InChI is InChI=1S/C20H21N5O3/c26-16-12-28-17-15(11-27-18(16)17)25-7-6-21-19(25)14-9-23-20(24-10-14)22-8-13-4-2-1-3-5-13/h1-7,9-10,15-18,26H,8,11-12H2,(H,22,23,24)/t15-,16+,17+,18+/m0/s1.
What are the key properties of (3S,3aR,6R,6aR)-3-[2-[2-(benzylamino)pyrimidin-5-yl]imidazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol?
(3S,3aR,6R,6aR)-3-[2-[2-(benzylamino)pyrimidin-5-yl]imidazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol has a molecular weight of 379.42 g/mol, XLogP of 1.65, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aR,6R,6aR)-3-[2-[2-(benzylamino)pyrimidin-5-yl]imidazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol is sourced from PubChem (CID 165417753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).