2-[[5-[1-[(3S,3aR,6R,6aR)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]imidazol-2-yl]pyrimidin-2-yl]-methylamino]acetic acid

C16H19N5O5 — CID 165418517

IUPAC2-[[5-[1-[(3S,3aR,6R,6aR)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]imidazol-2-yl]pyrimidin-2-yl]-methylamino]acetic acid
SMILESCN(CC(=O)O)c1ncc(-c2nccn2[C@H]2CO[C@H]3[C@@H]2OC[C@H]3O)cn1
InChIInChI=1S/C16H19N5O5/c1-20(6-12(23)24)16-18-4-9(5-19-16)15-17-2-3-21(15)10-7-25-14-11(22)8-26-13(10)14/h2-5,10-11,13-14,22H,6-8H2,1H3,(H,23,24)/t10-,11+,13+,14+/m0/s1
InChIKeyHMPLSGIWBSDZGR-OIMNJJJWSA-N
MW361.36 g/mol
LogP-0.44
Rot. Bonds5

About 2-[[5-[1-[(3S,3aR,6R,6aR)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]imidazol-2-yl]pyrimidin-2-yl]-methylamino]acetic acid

2-[[5-[1-[(3S,3aR,6R,6aR)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]imidazol-2-yl]pyrimidin-2-yl]-methylamino]acetic acid (PubChem CID 165418517) has the molecular formula C16H19N5O5 and a molecular weight of 361.36 g/mol. Its IUPAC name is 2-[[5-[1-[(3S,3aR,6R,6aR)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]imidazol-2-yl]pyrimidin-2-yl]-methylamino]acetic acid.

Molecular Properties

Compound Name2-[[5-[1-[(3S,3aR,6R,6aR)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]imidazol-2-yl]pyrimidin-2-yl]-methylamino]acetic acid
PubChem CID165418517
Molecular FormulaC16H19N5O5
Molecular Weight361.36 g/mol
Exact Mass361.14
IUPAC Name2-[[5-[1-[(3S,3aR,6R,6aR)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]imidazol-2-yl]pyrimidin-2-yl]-methylamino]acetic acid
SMILESCN(CC(=O)O)c1ncc(-c2nccn2[C@H]2CO[C@H]3[C@@H]2OC[C@H]3O)cn1
InChIInChI=1S/C16H19N5O5/c1-20(6-12(23)24)16-18-4-9(5-19-16)15-17-2-3-21(15)10-7-25-14-11(22)8-26-13(10)14/h2-5,10-11,13-14,22H,6-8H2,1H3,(H,23,24)/t10-,11+,13+,14+/m0/s1
InChIKeyHMPLSGIWBSDZGR-OIMNJJJWSA-N
XLogP-0.44
TPSA122.83 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.36
LogP ≤ 5-0.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

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Related Compounds

(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
(3S,3aR,6R,6aR)-3-[2-(3,4-dichlorophenyl)imidazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol
CID 165419975
(3R,3aR,6R,6aR)-3-[2-[3-[(dimethylamino)methyl]-4-ethoxyphenyl]imidazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol;formic acid
CID 166598465
(3S,3aR,6R,6aR)-3-[2-(4-pyridin-2-ylphenyl)imidazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol
CID 165421664
(3S,3aR,6R,6aR)-3-[2-(1-ethylindol-5-yl)imidazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol
CID 165426946
(3R,3aR,6R,6aR)-3-[2-[3-methoxy-4-(2-methylpropoxy)phenyl]imidazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol
CID 165419054
(3R,3aR,6R,6aR)-3-[2-(4-methoxy-2,5-dimethylphenyl)imidazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol
CID 165425849
(3R,3aR,6R,6aR)-3-[2-(1-benzothiophen-2-yl)imidazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol
CID 165426027
(3S,3aR,6R,6aR)-3-[2-(2H-pyrazolo[3,4-b]pyridin-3-yl)imidazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol
CID 166612280
(3S,3aR,6R,6aR)-3-[2-(3,5-dimethyl-1-benzofuran-2-yl)imidazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol
CID 165417763
(3S,3aR,6R,6aR)-3-[2-(8-fluoroquinolin-2-yl)imidazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol;formic acid
CID 166598620
2-[[5-[[(3aR,6aS)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]methyl]pyrimidin-2-yl]-methylamino]acetic acid
CID 139599486

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[1-[(3S,3aR,6R,6aR)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]imidazol-2-yl]pyrimidin-2-yl]-methylamino]acetic acid?
The IUPAC name of 2-[[5-[1-[(3S,3aR,6R,6aR)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]imidazol-2-yl]pyrimidin-2-yl]-methylamino]acetic acid (CID 165418517) is 2-[[5-[1-[(3S,3aR,6R,6aR)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]imidazol-2-yl]pyrimidin-2-yl]-methylamino]acetic acid.
What is the SMILES notation for 2-[[5-[1-[(3S,3aR,6R,6aR)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]imidazol-2-yl]pyrimidin-2-yl]-methylamino]acetic acid?
The canonical SMILES for 2-[[5-[1-[(3S,3aR,6R,6aR)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]imidazol-2-yl]pyrimidin-2-yl]-methylamino]acetic acid is CN(CC(=O)O)c1ncc(-c2nccn2[C@H]2CO[C@H]3[C@@H]2OC[C@H]3O)cn1.
What is the InChIKey of 2-[[5-[1-[(3S,3aR,6R,6aR)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]imidazol-2-yl]pyrimidin-2-yl]-methylamino]acetic acid?
The InChIKey is HMPLSGIWBSDZGR-OIMNJJJWSA-N. The full InChI is InChI=1S/C16H19N5O5/c1-20(6-12(23)24)16-18-4-9(5-19-16)15-17-2-3-21(15)10-7-25-14-11(22)8-26-13(10)14/h2-5,10-11,13-14,22H,6-8H2,1H3,(H,23,24)/t10-,11+,13+,14+/m0/s1.
What are the key properties of 2-[[5-[1-[(3S,3aR,6R,6aR)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]imidazol-2-yl]pyrimidin-2-yl]-methylamino]acetic acid?
2-[[5-[1-[(3S,3aR,6R,6aR)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]imidazol-2-yl]pyrimidin-2-yl]-methylamino]acetic acid has a molecular weight of 361.36 g/mol, XLogP of -0.44, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[1-[(3S,3aR,6R,6aR)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]imidazol-2-yl]pyrimidin-2-yl]-methylamino]acetic acid is sourced from PubChem (CID 165418517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).