[(2S,3aR,6S,7R,7aR)-7-azido-2-(2,4-dimethoxypyrimidin-5-yl)-6-methoxy-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-3-yl] 2,2-dimethylpropanoate

C19H27N5O7 — CID 58668974

IUPAC[(2S,3aR,6S,7R,7aR)-7-azido-2-(2,4-dimethoxypyrimidin-5-yl)-6-methoxy-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-3-yl] 2,2-dimethylpropanoate
SMILESCOc1ncc([C@@H]2O[C@@H]3[C@H](N=[N+]=[N-])[C@H](OC)CO[C@H]3C2OC(=O)C(C)(C)C)c(OC)n1
InChIInChI=1S/C19H27N5O7/c1-19(2,3)17(25)31-15-12(9-7-21-18(28-6)22-16(9)27-5)30-13-11(23-24-20)10(26-4)8-29-14(13)15/h7,10-15H,8H2,1-6H3/t10-,11-,12+,13-,14-,15?/m1/s1
InChIKeyFQOWIBUEMUBLKK-SPETUVNMSA-N
MW437.45 g/mol
LogP1.98
Rot. Bonds6

About [(2S,3aR,6S,7R,7aR)-7-azido-2-(2,4-dimethoxypyrimidin-5-yl)-6-methoxy-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-3-yl] 2,2-dimethylpropanoate

[(2S,3aR,6S,7R,7aR)-7-azido-2-(2,4-dimethoxypyrimidin-5-yl)-6-methoxy-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-3-yl] 2,2-dimethylpropanoate (PubChem CID 58668974) has the molecular formula C19H27N5O7 and a molecular weight of 437.45 g/mol. Its IUPAC name is [(2S,3aR,6S,7R,7aR)-7-azido-2-(2,4-dimethoxypyrimidin-5-yl)-6-methoxy-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-3-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(2S,3aR,6S,7R,7aR)-7-azido-2-(2,4-dimethoxypyrimidin-5-yl)-6-methoxy-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-3-yl] 2,2-dimethylpropanoate
PubChem CID58668974
Molecular FormulaC19H27N5O7
Molecular Weight437.45 g/mol
Exact Mass437.19
IUPAC Name[(2S,3aR,6S,7R,7aR)-7-azido-2-(2,4-dimethoxypyrimidin-5-yl)-6-methoxy-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-3-yl] 2,2-dimethylpropanoate
SMILESCOc1ncc([C@@H]2O[C@@H]3[C@H](N=[N+]=[N-])[C@H](OC)CO[C@H]3C2OC(=O)C(C)(C)C)c(OC)n1
InChIInChI=1S/C19H27N5O7/c1-19(2,3)17(25)31-15-12(9-7-21-18(28-6)22-16(9)27-5)30-13-11(23-24-20)10(26-4)8-29-14(13)15/h7,10-15H,8H2,1-6H3/t10-,11-,12+,13-,14-,15?/m1/s1
InChIKeyFQOWIBUEMUBLKK-SPETUVNMSA-N
XLogP1.98
TPSA146.99 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.45
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze [(2S,3aR,6S,7R,7aR)-7-azido-2-(2,4-dimethoxypyrimidin-5-yl)-6-methoxy-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-3-yl] 2,2-dimethylpropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S,3aR,6S,7R,7aR)-7-azido-2-(2,4-dimethoxypyrimidin-5-yl)-6-methoxy-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-3-yl] 2,2-dimethylpropanoate?
The IUPAC name of [(2S,3aR,6S,7R,7aR)-7-azido-2-(2,4-dimethoxypyrimidin-5-yl)-6-methoxy-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-3-yl] 2,2-dimethylpropanoate (CID 58668974) is [(2S,3aR,6S,7R,7aR)-7-azido-2-(2,4-dimethoxypyrimidin-5-yl)-6-methoxy-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-3-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(2S,3aR,6S,7R,7aR)-7-azido-2-(2,4-dimethoxypyrimidin-5-yl)-6-methoxy-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-3-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [(2S,3aR,6S,7R,7aR)-7-azido-2-(2,4-dimethoxypyrimidin-5-yl)-6-methoxy-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-3-yl] 2,2-dimethylpropanoate is COc1ncc([C@@H]2O[C@@H]3[C@H](N=[N+]=[N-])[C@H](OC)CO[C@H]3C2OC(=O)C(C)(C)C)c(OC)n1.
What is the InChIKey of [(2S,3aR,6S,7R,7aR)-7-azido-2-(2,4-dimethoxypyrimidin-5-yl)-6-methoxy-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-3-yl] 2,2-dimethylpropanoate?
The InChIKey is FQOWIBUEMUBLKK-SPETUVNMSA-N. The full InChI is InChI=1S/C19H27N5O7/c1-19(2,3)17(25)31-15-12(9-7-21-18(28-6)22-16(9)27-5)30-13-11(23-24-20)10(26-4)8-29-14(13)15/h7,10-15H,8H2,1-6H3/t10-,11-,12+,13-,14-,15?/m1/s1.
What are the key properties of [(2S,3aR,6S,7R,7aR)-7-azido-2-(2,4-dimethoxypyrimidin-5-yl)-6-methoxy-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-3-yl] 2,2-dimethylpropanoate?
[(2S,3aR,6S,7R,7aR)-7-azido-2-(2,4-dimethoxypyrimidin-5-yl)-6-methoxy-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-3-yl] 2,2-dimethylpropanoate has a molecular weight of 437.45 g/mol, XLogP of 1.98, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3aR,6S,7R,7aR)-7-azido-2-(2,4-dimethoxypyrimidin-5-yl)-6-methoxy-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-3-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 58668974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).