(3S,3aS,7aR)-3-(oxan-4-ylmethoxy)-1-pyrimidin-4-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole

C17H25N3O3 — CID 97461562

IUPAC(3S,3aS,7aR)-3-(oxan-4-ylmethoxy)-1-pyrimidin-4-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
SMILESc1cc(N2C[C@H](OCC3CCOCC3)[C@H]3OCCC[C@H]32)ncn1
InChIInChI=1S/C17H25N3O3/c1-2-14-17(22-7-1)15(23-11-13-4-8-21-9-5-13)10-20(14)16-3-6-18-12-19-16/h3,6,12-15,17H,1-2,4-5,7-11H2/t14-,15+,17+/m1/s1
InChIKeyPAZVBDVCQMFFSH-VYDXJSESSA-N
MW319.40 g/mol
LogP1.66
Rot. Bonds4

About (3S,3aS,7aR)-3-(oxan-4-ylmethoxy)-1-pyrimidin-4-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole

(3S,3aS,7aR)-3-(oxan-4-ylmethoxy)-1-pyrimidin-4-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole (PubChem CID 97461562) has the molecular formula C17H25N3O3 and a molecular weight of 319.40 g/mol. Its IUPAC name is (3S,3aS,7aR)-3-(oxan-4-ylmethoxy)-1-pyrimidin-4-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole.

Molecular Properties

Compound Name(3S,3aS,7aR)-3-(oxan-4-ylmethoxy)-1-pyrimidin-4-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
PubChem CID97461562
Molecular FormulaC17H25N3O3
Molecular Weight319.40 g/mol
Exact Mass319.19
IUPAC Name(3S,3aS,7aR)-3-(oxan-4-ylmethoxy)-1-pyrimidin-4-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
SMILESc1cc(N2C[C@H](OCC3CCOCC3)[C@H]3OCCC[C@H]32)ncn1
InChIInChI=1S/C17H25N3O3/c1-2-14-17(22-7-1)15(23-11-13-4-8-21-9-5-13)10-20(14)16-3-6-18-12-19-16/h3,6,12-15,17H,1-2,4-5,7-11H2/t14-,15+,17+/m1/s1
InChIKeyPAZVBDVCQMFFSH-VYDXJSESSA-N
XLogP1.66
TPSA56.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (3S,3aS,7aR)-3-(oxan-4-ylmethoxy)-1-pyrimidin-4-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,3aS,7aR)-3-(oxan-4-ylmethoxy)-1-pyrimidin-4-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole?
The IUPAC name of (3S,3aS,7aR)-3-(oxan-4-ylmethoxy)-1-pyrimidin-4-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole (CID 97461562) is (3S,3aS,7aR)-3-(oxan-4-ylmethoxy)-1-pyrimidin-4-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole.
What is the SMILES notation for (3S,3aS,7aR)-3-(oxan-4-ylmethoxy)-1-pyrimidin-4-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole?
The canonical SMILES for (3S,3aS,7aR)-3-(oxan-4-ylmethoxy)-1-pyrimidin-4-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole is c1cc(N2C[C@H](OCC3CCOCC3)[C@H]3OCCC[C@H]32)ncn1.
What is the InChIKey of (3S,3aS,7aR)-3-(oxan-4-ylmethoxy)-1-pyrimidin-4-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole?
The InChIKey is PAZVBDVCQMFFSH-VYDXJSESSA-N. The full InChI is InChI=1S/C17H25N3O3/c1-2-14-17(22-7-1)15(23-11-13-4-8-21-9-5-13)10-20(14)16-3-6-18-12-19-16/h3,6,12-15,17H,1-2,4-5,7-11H2/t14-,15+,17+/m1/s1.
What are the key properties of (3S,3aS,7aR)-3-(oxan-4-ylmethoxy)-1-pyrimidin-4-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole?
(3S,3aS,7aR)-3-(oxan-4-ylmethoxy)-1-pyrimidin-4-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole has a molecular weight of 319.40 g/mol, XLogP of 1.66, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS,7aR)-3-(oxan-4-ylmethoxy)-1-pyrimidin-4-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole is sourced from PubChem (CID 97461562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).